Ethyl 1-Ethylpyrazole-4-carboxylate - CAS 447401-91-4

Catalog:	BB025702
Product Name:	Ethyl 1-Ethylpyrazole-4-carboxylate
CAS:	447401-91-4
Synonyms:	1-ethyl-4-pyrazolecarboxylic acid ethyl ester; ethyl 1-ethylpyrazole-4-carboxylate

Technical Data

Patents

Computed Properties

IUPAC Name:	ethyl 1-ethylpyrazole-4-carboxylate
Description:	Ethyl 1-Ethylpyrazole-4-carboxylate (CAS# 447401-91-4) is used as a reactant in the preparation of N-heteroaryl benzenesulfonamides as CCR9 inhibitors.
Molecular Weight:	168.19
Molecular Formula:	C8H12N2O2
Canonical SMILES:	CCN1C=C(C=N1)C(=O)OCC
InChI:	InChI=1S/C8H12N2O2/c1-3-10-6-7(5-9-10)8(11)12-4-2/h5-6H,3-4H2,1-2H3
InChI Key:	XDGRKQJBBYAGQA-UHFFFAOYSA-N
LogP:	1.07970

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]
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[87-88-7]
Chloranilic acid
[1427004-19-0]
DBCO-PEG4-NHS ester
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[55441-25-3]
1-(2-Cyanophenyl)urea

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Complexity:	161
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	168.08987763
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	168.08987763
Rotatable Bond Count:	4
Topological Polar Surface Area:	44.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8