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

C29H29ClN4O3 — CID 42740852

IUPACN-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)c1ccccc1OC
InChIInChI=1S/C29H29ClN4O3/c1-3-4-18-33(29(36)22-14-8-11-17-26(22)37-2)20-28(35)31-27-19-24(21-12-6-5-7-13-21)32-34(27)25-16-10-9-15-23(25)30/h5-17,19H,3-4,18,20H2,1-2H3,(H,31,35)
InChIKeyABYNAJZAWHXXGG-UHFFFAOYSA-N
MW517.03 g/mol
LogP6.08
Rot. Bonds10

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

N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide (PubChem CID 42740852) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide
PubChem CID42740852
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC NameN-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)c1ccccc1OC
InChIInChI=1S/C29H29ClN4O3/c1-3-4-18-33(29(36)22-14-8-11-17-26(22)37-2)20-28(35)31-27-19-24(21-12-6-5-7-13-21)32-34(27)25-16-10-9-15-23(25)30/h5-17,19H,3-4,18,20H2,1-2H3,(H,31,35)
InChIKeyABYNAJZAWHXXGG-UHFFFAOYSA-N
XLogP6.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide
CID 42732332
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-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 42740904
N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[dimethylcarbamoyl(propyl)amino]acetamide
CID 42740918
2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 3378427
2,4-dichloro-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3307948
2-[butyl-[(2,3-dichlorophenyl)carbamoyl]amino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4303891
N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide
CID 42740898

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide?
The IUPAC name of N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide (CID 42740852) is N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide.
What is the SMILES notation for N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide?
The canonical SMILES for N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide is CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)c1ccccc1OC.
What is the InChIKey of N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide?
The InChIKey is ABYNAJZAWHXXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-3-4-18-33(29(36)22-14-8-11-17-26(22)37-2)20-28(35)31-27-19-24(21-12-6-5-7-13-21)32-34(27)25-16-10-9-15-23(25)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-methoxybenzamide?
N-butyl-N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide has a molecular weight of 517.03 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxybenzamide is sourced from PubChem (CID 42740852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).