N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide

C29H29ClN4O2 — CID 42740847

IUPACN-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)c1ccccc1C
InChIInChI=1S/C29H29ClN4O2/c1-3-4-18-33(29(36)23-15-9-8-12-21(23)2)20-28(35)31-27-19-25(22-13-6-5-7-14-22)32-34(27)26-17-11-10-16-24(26)30/h5-17,19H,3-4,18,20H2,1-2H3,(H,31,35)
InChIKeyKWNPTLAVDUYQJW-UHFFFAOYSA-N
MW501.03 g/mol
LogP6.38
Rot. Bonds9

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

N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide (PubChem CID 42740847) has the molecular formula C29H29ClN4O2 and a molecular weight of 501.03 g/mol. Its IUPAC name is N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide
PubChem CID42740847
Molecular FormulaC29H29ClN4O2
Molecular Weight501.03 g/mol
Exact Mass500.20
IUPAC NameN-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)c1ccccc1C
InChIInChI=1S/C29H29ClN4O2/c1-3-4-18-33(29(36)23-15-9-8-12-21(23)2)20-28(35)31-27-19-25(22-13-6-5-7-14-22)32-34(27)26-17-11-10-16-24(26)30/h5-17,19H,3-4,18,20H2,1-2H3,(H,31,35)
InChIKeyKWNPTLAVDUYQJW-UHFFFAOYSA-N
XLogP6.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 56.38
H-Bond Donors ≤ 51
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-methoxybenzamide
CID 42740852
N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4654805
2-[benzylcarbamoyl(butyl)amino]-N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 42740979
N-butyl-3-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 3515023
N-butyl-4-chloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 4298332
N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[dimethylcarbamoyl(propyl)amino]acetamide
CID 42740918
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-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 3378427
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide
CID 42732332
2,4-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3307948
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-propylnaphthalene-1-carboxamide
CID 42732056

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide (CID 42740847) is N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide is CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)c1ccccc1C.
What is the InChIKey of N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide?
The InChIKey is KWNPTLAVDUYQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O2/c1-3-4-18-33(29(36)23-15-9-8-12-21(23)2)20-28(35)31-27-19-25(22-13-6-5-7-14-22)32-34(27)26-17-11-10-16-24(26)30/h5-17,19H,3-4,18,20H2,1-2H3,(H,31,35).
What are the key properties of N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide?
N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide has a molecular weight of 501.03 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 42740847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).