2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide

C28H36ClN5O2 — CID 4297758

IUPAC2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
SMILESCC(C)CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C28H36ClN5O2/c1-20(2)15-16-33(27(36)30-18-21-9-7-6-8-10-21)19-26(35)31-25-17-24(28(3,4)5)32-34(25)23-13-11-22(29)12-14-23/h6-14,17,20H,15-16,18-19H2,1-5H3,(H,30,36)(H,31,35)
InChIKeyVNALHGKTRHBHFT-UHFFFAOYSA-N
MW510.08 g/mol
LogP6.02
Rot. Bonds9

About 2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide

2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide (PubChem CID 4297758) has the molecular formula C28H36ClN5O2 and a molecular weight of 510.08 g/mol. Its IUPAC name is 2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
PubChem CID4297758
Molecular FormulaC28H36ClN5O2
Molecular Weight510.08 g/mol
Exact Mass509.26
IUPAC Name2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
SMILESCC(C)CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C28H36ClN5O2/c1-20(2)15-16-33(27(36)30-18-21-9-7-6-8-10-21)19-26(35)31-25-17-24(28(3,4)5)32-34(25)23-13-11-22(29)12-14-23/h6-14,17,20H,15-16,18-19H2,1-5H3,(H,30,36)(H,31,35)
InChIKeyVNALHGKTRHBHFT-UHFFFAOYSA-N
XLogP6.02
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.08
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylpropanamide
CID 4636907
2-[benzylcarbamoyl(propyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 1052711
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 3263821
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 4531392
2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 4012639
2-[benzylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 1056710
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[ethylcarbamoyl(3-methylbutyl)amino]acetamide
CID 42734149
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluoro-N-(2-methylpropyl)benzamide
CID 42734682
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4009393
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide
CID 3894024
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 42734676
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 4024173

Frequently Asked Questions

What is the IUPAC name of 2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide (CID 4297758) is 2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide is CC(C)CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of 2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide?
The InChIKey is VNALHGKTRHBHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O2/c1-20(2)15-16-33(27(36)30-18-21-9-7-6-8-10-21)19-26(35)31-25-17-24(28(3,4)5)32-34(25)23-13-11-22(29)12-14-23/h6-14,17,20H,15-16,18-19H2,1-5H3,(H,30,36)(H,31,35).
What are the key properties of 2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide?
2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 510.08 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzylcarbamoyl(3-methylbutyl)amino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 4297758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).