(2E)-3-(4-Methoxy-3-[(3-nitro-1h-pyrazol-1-yl)methyl]phenyl)acrylic acid - CAS 1173471-09-4
Catalog: |
BB075840 |
Product Name: |
(2E)-3-(4-Methoxy-3-[(3-nitro-1h-pyrazol-1-yl)methyl]phenyl)acrylic acid |
CAS: |
1173471-09-4 |
Synonyms: |
(2E)-3-{4-methoxy-3-[(3-nitro-1H-pyrazol-1-yl)methyl]phenyl}acrylic acid; (2E)-3-{4-Methoxy-3-[(3-nitro-1H-pyrazol-1-yl)-methyl]phenyl}acrylic acid; (2E)-3-(4-Methoxy-3-[(3-nitro-1h-pyrazol-1-yl)methyl]phenyl)acrylic acid; (2E)-3-{4-methoxy-3-[(3-nitro-1H-pyrazol-1-yl)methyl]phenyl}prop-2-enoic acid; (E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-enoic acid; (2E)-3-(4-METHOXY-3-[(3-NITRO-1H-PYRAZOL-1-YL)-METHYL]PHENYL)ACRYLIC ACID; 3-[4-Methoxy-3-(3-nitropyrazol-1-ylmethyl)phenyl]acrylic acid |
IUPAC Name: | (E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-enoic acid |
Description: | (2E)-3-(4-Methoxy-3-[(3-nitro-1h-pyrazol-1-yl)methyl]phenyl)acrylic acid |
Molecular Weight: | 303.27 |
Molecular Formula: | C14H13N3O5 |
Canonical SMILES: | COC1=C(C=C(C=C1)C=CC(=O)O)CN2C=CC(=N2)[N+](=O)[O-] |
InChI: | InChI=1S/C14H13N3O5/c1-22-12-4-2-10(3-5-14(18)19)8-11(12)9-16-7-6-13(15-16)17(20)21/h2-8H,9H2,1H3,(H,18,19)/b5-3+ |
InChI Key: | OTXDSZMWPYUTLD-HWKANZROSA-N |
Complexity: | 437 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 303.08552052 |
Formal Charge: | 0 |
Heavy Atom Count: | 22 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 303.08552052 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 110Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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