N-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide

C21H21ClN4O2 — CID 49326504

IUPACN-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2ccn(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-2-5-20(27)24-16-10-8-15(9-11-16)14-23-21(28)18-12-13-26(25-18)19-7-4-3-6-17(19)22/h3-4,6-13H,2,5,14H2,1H3,(H,23,28)(H,24,27)
InChIKeyKTYYLMRTCYTJJO-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.19
Rot. Bonds7

About N-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide

N-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide (PubChem CID 49326504) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide
PubChem CID49326504
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2ccn(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-2-5-20(27)24-16-10-8-15(9-11-16)14-23-21(28)18-12-13-26(25-18)19-7-4-3-6-17(19)22/h3-4,6-13H,2,5,14H2,1H3,(H,23,28)(H,24,27)
InChIKeyKTYYLMRTCYTJJO-UHFFFAOYSA-N
XLogP4.19
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 49376762
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CID 49328885
1-[2-(butanoylamino)phenyl]pyrazole-3-carboxylic acid
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N-[4-[(3-aminopropanoylamino)methyl]phenyl]butanamide
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1-(2-chlorophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]pyrazole-3-carboxamide
CID 49372359
1-[[4-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]amino]phenyl]methyl]piperidine-3-carboxamide
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N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 110953088
N-[[4-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 166325010
5-bromo-N-[[4-(butanoylamino)phenyl]methyl]furan-2-carboxamide
CID 55781738
N-[[4-(butanoylamino)phenyl]methyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide (CID 49326504) is N-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide is CCCC(=O)Nc1ccc(CNC(=O)c2ccn(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of N-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide?
The InChIKey is KTYYLMRTCYTJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-2-5-20(27)24-16-10-8-15(9-11-16)14-23-21(28)18-12-13-26(25-18)19-7-4-3-6-17(19)22/h3-4,6-13H,2,5,14H2,1H3,(H,23,28)(H,24,27).
What are the key properties of N-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide?
N-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 49326504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).