1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide

C14H13ClN4O — CID 52832765

IUPAC1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)NCC#N)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C14H13ClN4O/c1-2-13-12(14(20)17-7-6-16)9-18-19(13)11-5-3-4-10(15)8-11/h3-5,8-9H,2,7H2,1H3,(H,17,20)
InChIKeyKKTOHTTUUQZYDI-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.34
Rot. Bonds4

About 1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide

1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide (PubChem CID 52832765) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide
PubChem CID52832765
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)NCC#N)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C14H13ClN4O/c1-2-13-12(14(20)17-7-6-16)9-18-19(13)11-5-3-4-10(15)8-11/h3-5,8-9H,2,7H2,1H3,(H,17,20)
InChIKeyKKTOHTTUUQZYDI-UHFFFAOYSA-N
XLogP2.34
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-ethylbutyl)-1-(3-chlorophenyl)-5-ethylpyrazole-4-carboxamide;hydrochloride
CID 119639884
1-(3-chlorophenyl)-5-ethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide
CID 46589414
1-(3-chlorophenyl)-5-ethyl-N-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 31900386
N-butan-2-yl-1-(3-chlorophenyl)-5-ethylpyrazole-4-carboxamide
CID 46671572
1-(3-chlorophenyl)-N-cyclopropyl-5-ethylpyrazole-4-carboxamide
CID 31900860
N-[(4-carbamoylphenyl)methyl]-1-(3-chlorophenyl)-5-ethylpyrazole-4-carboxamide
CID 46589750
1-(3-chlorophenyl)-5-ethyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide
CID 39562340
(2R)-2-[[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119244369
N-(3-acetylphenyl)-1-(3-chlorophenyl)-5-ethylpyrazole-4-carboxamide
CID 31884775
1-(3-chlorophenyl)-5-ethyl-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55596234
1-(3-chlorophenyl)-5-ethyl-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrazole-4-carboxamide
CID 46589827
1-(3-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-ethylpyrazole-4-carboxamide
CID 46589359

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide (CID 52832765) is 1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide is CCc1c(C(=O)NCC#N)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide?
The InChIKey is KKTOHTTUUQZYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-2-13-12(14(20)17-7-6-16)9-18-19(13)11-5-3-4-10(15)8-11/h3-5,8-9H,2,7H2,1H3,(H,17,20).
What are the key properties of 1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide has a molecular weight of 288.74 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(cyanomethyl)-5-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 52832765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).