(E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid

C14H12ClN3O3 — CID 81293765

IUPAC(E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCc2cn[nH]c2)cc1Cl
InChIInChI=1S/C14H12ClN3O3/c15-12-5-11(2-1-10(12)3-4-13(19)20)14(21)16-6-9-7-17-18-8-9/h1-5,7-8H,6H2,(H,16,21)(H,17,18)(H,19,20)/b4-3+
InChIKeyCSFNFSKGLGZBBX-ONEGZZNKSA-N
MW305.72 g/mol
LogP2.09
Rot. Bonds5

About (E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid

(E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 81293765) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID81293765
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name(E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCc2cn[nH]c2)cc1Cl
InChIInChI=1S/C14H12ClN3O3/c15-12-5-11(2-1-10(12)3-4-13(19)20)14(21)16-6-9-7-17-18-8-9/h1-5,7-8H,6H2,(H,16,21)(H,17,18)(H,19,20)/b4-3+
InChIKeyCSFNFSKGLGZBBX-ONEGZZNKSA-N
XLogP2.09
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 54896919
N-(1H-pyrazol-4-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 60735987
(E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid
CID 102700386
(E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid
CID 81307404
4-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60736168
4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982080
N-(1H-pyrazol-4-ylmethyl)pyridine-4-carboxamide
CID 60755457
3,5-diamino-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61138669
3-amino-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61139806
3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60735936
3-(difluoromethoxy)-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60736173
2-(methylamino)-N-(1H-pyrazol-4-ylmethyl)pyridine-4-carboxamide
CID 62178514

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid (CID 81293765) is (E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)NCc2cn[nH]c2)cc1Cl.
What is the InChIKey of (E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is CSFNFSKGLGZBBX-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-12-5-11(2-1-10(12)3-4-13(19)20)14(21)16-6-9-7-17-18-8-9/h1-5,7-8H,6H2,(H,16,21)(H,17,18)(H,19,20)/b4-3+.
What are the key properties of (E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 305.72 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 81293765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).