N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide

C31H34N4O2 — CID 3436068

IUPACN-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)Cc1ccccc1
InChIInChI=1S/C31H34N4O2/c1-22-13-9-11-17-25(22)30(37)34(20-24-15-7-6-8-16-24)21-29(36)32-28-19-27(31(3,4)5)33-35(28)26-18-12-10-14-23(26)2/h6-19H,20-21H2,1-5H3,(H,32,36)
InChIKeyIQMVLCKVANHEGH-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.07
Rot. Bonds7

About N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide

N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide (PubChem CID 3436068) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide
PubChem CID3436068
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC NameN-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)Cc1ccccc1
InChIInChI=1S/C31H34N4O2/c1-22-13-9-11-17-25(22)30(37)34(20-24-15-7-6-8-16-24)21-29(36)32-28-19-27(31(3,4)5)33-35(28)26-18-12-10-14-23(26)2/h6-19H,20-21H2,1-5H3,(H,32,36)
InChIKeyIQMVLCKVANHEGH-UHFFFAOYSA-N
XLogP6.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 42740960
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethylpropanamide
CID 4536485
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 3964994
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 46117439
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propylacetamide
CID 1052243
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 42733389
N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 42734696
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-methoxybenzamide
CID 42740944
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-phenylpropanamide
CID 42732476
N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 3658654
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 3550476
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3631284

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide (CID 3436068) is N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide is Cc1ccccc1C(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide?
The InChIKey is IQMVLCKVANHEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-22-13-9-11-17-25(22)30(37)34(20-24-15-7-6-8-16-24)21-29(36)32-28-19-27(31(3,4)5)33-35(28)26-18-12-10-14-23(26)2/h6-19H,20-21H2,1-5H3,(H,32,36).
What are the key properties of N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide?
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide has a molecular weight of 494.64 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 3436068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).