2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide

C29H30ClN5O2 — CID 42740979

IUPAC2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C29H30ClN5O2/c1-2-3-18-34(29(37)31-20-22-12-6-4-7-13-22)21-28(36)32-27-19-25(23-14-8-5-9-15-23)33-35(27)26-17-11-10-16-24(26)30/h4-17,19H,2-3,18,20-21H2,1H3,(H,31,37)(H,32,36)
InChIKeyJDLOBXJHLUFOIG-UHFFFAOYSA-N
MW516.05 g/mol
LogP6.14
Rot. Bonds10

About 2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide

2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide (PubChem CID 42740979) has the molecular formula C29H30ClN5O2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide
PubChem CID42740979
Molecular FormulaC29H30ClN5O2
Molecular Weight516.05 g/mol
Exact Mass515.21
IUPAC Name2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C29H30ClN5O2/c1-2-3-18-34(29(37)31-20-22-12-6-4-7-13-22)21-28(36)32-27-19-25(23-14-8-5-9-15-23)33-35(27)26-17-11-10-16-24(26)30/h4-17,19H,2-3,18,20-21H2,1H3,(H,31,37)(H,32,36)
InChIKeyJDLOBXJHLUFOIG-UHFFFAOYSA-N
XLogP6.14
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide
CID 42740847
N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4654805
N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 3515023
N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide
CID 42740852
N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[dimethylcarbamoyl(propyl)amino]acetamide
CID 42740918
N-butyl-4-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 4298332
N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 42740904
2-[butyl-[(2,3-dichlorophenyl)carbamoyl]amino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4303891
2-[benzylcarbamoyl(ethyl)amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 42658160
2-[butyl-[(4-ethylphenyl)carbamoyl]amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 3986707
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[ethylcarbamoyl(propyl)amino]acetamide
CID 42732017
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-(2-phenylmethoxyacetyl)amino]acetamide
CID 3279055

Frequently Asked Questions

What is the IUPAC name of 2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide (CID 42740979) is 2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide is CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)NCc1ccccc1.
What is the InChIKey of 2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The InChIKey is JDLOBXJHLUFOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O2/c1-2-3-18-34(29(37)31-20-22-12-6-4-7-13-22)21-28(36)32-27-19-25(23-14-8-5-9-15-23)33-35(27)26-17-11-10-16-24(26)30/h4-17,19H,2-3,18,20-21H2,1H3,(H,31,37)(H,32,36).
What are the key properties of 2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide?
2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide has a molecular weight of 516.05 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 42740979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).