N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide

C31H42N4O2 — CID 4216357

IUPACN-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CCCC)CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1
InChIInChI=1S/C31H42N4O2/c1-6-8-11-14-24-17-19-25(20-18-24)30(37)34(21-9-7-2)23-29(36)32-28-22-27(31(3,4)5)33-35(28)26-15-12-10-13-16-26/h10,12-13,15-20,22H,6-9,11,14,21,23H2,1-5H3,(H,32,36)
InChIKeyLPIMTFKTHDWYSV-UHFFFAOYSA-N
MW502.70 g/mol
LogP6.78
Rot. Bonds12

About N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide

N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide (PubChem CID 4216357) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide
PubChem CID4216357
Molecular FormulaC31H42N4O2
Molecular Weight502.70 g/mol
Exact Mass502.33
IUPAC NameN-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CCCC)CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1
InChIInChI=1S/C31H42N4O2/c1-6-8-11-14-24-17-19-25(20-18-24)30(37)34(21-9-7-2)23-29(36)32-28-22-27(31(3,4)5)33-35(28)26-15-12-10-13-16-26/h10,12-13,15-20,22H,6-9,11,14,21,23H2,1-5H3,(H,32,36)
InChIKeyLPIMTFKTHDWYSV-UHFFFAOYSA-N
XLogP6.78
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 3561418
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 3660360
2-[butyl(dimethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 3401511
N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42733137
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide
CID 5140232
2-[butyl(phenylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733849
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide
CID 42732134
2-[butyl-(2-methoxyacetyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733145
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide
CID 4665313
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-hexylbenzamide
CID 4019731
N-butyl-4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 5217763
2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42740989

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide?
The IUPAC name of N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide (CID 4216357) is N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide.
What is the SMILES notation for N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide?
The canonical SMILES for N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(CCCC)CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1.
What is the InChIKey of N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide?
The InChIKey is LPIMTFKTHDWYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-6-8-11-14-24-17-19-25(20-18-24)30(37)34(21-9-7-2)23-29(36)32-28-22-27(31(3,4)5)33-35(28)26-15-12-10-13-16-26/h10,12-13,15-20,22H,6-9,11,14,21,23H2,1-5H3,(H,32,36).
What are the key properties of N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide?
N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide has a molecular weight of 502.70 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide is sourced from PubChem (CID 4216357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).