(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide

C14H11ClN4O — CID 24542355

IUPAC(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cnn(Cc2ccccc2Cl)c1)C(N)=O
InChIInChI=1S/C14H11ClN4O/c15-13-4-2-1-3-11(13)9-19-8-10(7-18-19)5-12(6-16)14(17)20/h1-5,7-8H,9H2,(H2,17,20)/b12-5+
InChIKeyDZGMVRDCQFHZRF-LFYBBSHMSA-N
MW286.72 g/mol
LogP1.98
Rot. Bonds4

About (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide

(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide (PubChem CID 24542355) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
PubChem CID24542355
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cnn(Cc2ccccc2Cl)c1)C(N)=O
InChIInChI=1S/C14H11ClN4O/c15-13-4-2-1-3-11(13)9-19-8-10(7-18-19)5-12(6-16)14(17)20/h1-5,7-8H,9H2,(H2,17,20)/b12-5+
InChIKeyDZGMVRDCQFHZRF-LFYBBSHMSA-N
XLogP1.98
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 24542427
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 24542415
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
CID 18269615
(E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 18267675
3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
CID 72685316
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 9333800
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 72685386
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 51237396
2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
CID 68655091
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
4-(chloromethyl)-1-[(2-chlorophenyl)methyl]pyrazole
CID 62730927

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide (CID 24542355) is (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide is N#C/C(=C\c1cnn(Cc2ccccc2Cl)c1)C(N)=O.
What is the InChIKey of (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide?
The InChIKey is DZGMVRDCQFHZRF-LFYBBSHMSA-N. The full InChI is InChI=1S/C14H11ClN4O/c15-13-4-2-1-3-11(13)9-19-8-10(7-18-19)5-12(6-16)14(17)20/h1-5,7-8H,9H2,(H2,17,20)/b12-5+.
What are the key properties of (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide?
(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide has a molecular weight of 286.72 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 24542355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).