1-Phenyl-1H-pyrazole-4-carboxaldehyde - CAS 54605-72-0
Catalog: |
BB028733 |
Product Name: |
1-Phenyl-1H-pyrazole-4-carboxaldehyde |
CAS: |
54605-72-0 |
Synonyms: |
1-phenylpyrazole-4-carbaldehyde |
IUPAC Name: | 1-phenylpyrazole-4-carbaldehyde |
Description: | 1-Phenyl-1H-pyrazole-4-carboxaldehyde (CAS# 54605-72-0) is used to synthesize phenyl-pyrazolyl acrylic acid benzylidene carbohydrazide derivatives with antichagasic activities. It is also used to prepare ORL1 receptor antagonists. |
Molecular Weight: | 172.18 |
Molecular Formula: | C10H8N2O |
Canonical SMILES: | C1=CC=C(C=C1)N2C=C(C=N2)C=O |
InChI: | InChI=1S/C10H8N2O/c13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h1-8H |
InChI Key: | PHVRLPFVPVKYOI-UHFFFAOYSA-N |
Boiling Point: | 312.7 ℃ at 760 mmHg |
Melting Point: | 85-88 ℃ |
Purity: | 95 % |
Density: | 1.15 g/cm3 |
Appearance: | Pale yellow solid |
MDL: | MFCD02179568 |
LogP: | 1.68480 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2021269454-A1 | Cycloalkane-1,3-diamine derivative | 20181206 |
WO-2020033413-A2 | Modulators of ras gtpase | 20180807 |
US-2021261532-A1 | Modulators of RAS GTPase | 20180807 |
WO-2019235879-A1 | Composition for preventing or treating cancer, containing novel mtor inhibitor | 20180608 |
KR-20190124666-A | Novel compounds as mTOR inhibitor and uses thereof | 20180426 |
PMID | Publication Date | Title | Journal |
22589951 | 20120401 | 1-Phenyl-1H-pyrazole-4-carbaldehyde | Acta crystallographica. Section E, Structure reports online |
22064894 | 20111001 | (E)-1-(Naphthalen-1-yl)-3-(1-phenyl-1H-pyrazol-4-yl)prop-2-en-1-one | Acta crystallographica. Section E, Structure reports online |
Complexity: | 178 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 172.063662883 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 172.063662883 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 34.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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