N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide

C31H42N4O2 — CID 3894714

IUPACN-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(C)cc1)C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C31H42N4O2/c1-7-8-18-34(30(37)19-24(3)21-31(4,5)6)22-29(36)32-28-20-27(25-12-10-9-11-13-25)33-35(28)26-16-14-23(2)15-17-26/h9-17,20,24H,7-8,18-19,21-22H2,1-6H3,(H,32,36)
InChIKeyOMZBTEKRDNEMGG-UHFFFAOYSA-N
MW502.70 g/mol
LogP6.88
Rot. Bonds11

About N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide

N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide (PubChem CID 3894714) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

Compound NameN-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide
PubChem CID3894714
Molecular FormulaC31H42N4O2
Molecular Weight502.70 g/mol
Exact Mass502.33
IUPAC NameN-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(C)cc1)C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C31H42N4O2/c1-7-8-18-34(30(37)19-24(3)21-31(4,5)6)22-29(36)32-28-20-27(25-12-10-9-11-13-25)33-35(28)26-16-14-23(2)15-17-26/h9-17,20,24H,7-8,18-19,21-22H2,1-6H3,(H,32,36)
InChIKeyOMZBTEKRDNEMGG-UHFFFAOYSA-N
XLogP6.88
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide with MolForge

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Related Compounds

ethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 42732109
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-propylbutanamide
CID 4024168
2-ethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)hexanamide
CID 5107350
N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide
CID 42732632
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 3660360
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide
CID 3524886
2-[butyl-(2-phenylmethoxyacetyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 42732225
N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide
CID 3579116
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]propanamide
CID 42733561
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-pentyl-2,2-diphenylacetamide
CID 5107189
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-2-methylpropanamide
CID 1062156
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide
CID 3972120

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide?
The IUPAC name of N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide (CID 3894714) is N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide.
What is the SMILES notation for N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide?
The canonical SMILES for N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide is CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(C)cc1)C(=O)CC(C)CC(C)(C)C.
What is the InChIKey of N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide?
The InChIKey is OMZBTEKRDNEMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-7-8-18-34(30(37)19-24(3)21-31(4,5)6)22-29(36)32-28-20-27(25-12-10-9-11-13-25)33-35(28)26-16-14-23(2)15-17-26/h9-17,20,24H,7-8,18-19,21-22H2,1-6H3,(H,32,36).
What are the key properties of N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide?
N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide has a molecular weight of 502.70 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 3894714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).