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

C30H31BrN4O2 — CID 42740960

IUPACN-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(Cc1ccccc1)C(=O)c1ccccc1Br
InChIInChI=1S/C30H31BrN4O2/c1-21-12-8-11-17-25(21)35-27(18-26(33-35)30(2,3)4)32-28(36)20-34(19-22-13-6-5-7-14-22)29(37)23-15-9-10-16-24(23)31/h5-18H,19-20H2,1-4H3,(H,32,36)
InChIKeyOGCFPDUJKYQZRX-UHFFFAOYSA-N
MW559.51 g/mol
LogP6.52
Rot. Bonds7

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

N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide (PubChem CID 42740960) has the molecular formula C30H31BrN4O2 and a molecular weight of 559.51 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
PubChem CID42740960
Molecular FormulaC30H31BrN4O2
Molecular Weight559.51 g/mol
Exact Mass558.16
IUPAC NameN-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(Cc1ccccc1)C(=O)c1ccccc1Br
InChIInChI=1S/C30H31BrN4O2/c1-21-12-8-11-17-25(21)35-27(18-26(33-35)30(2,3)4)32-28(36)20-34(19-22-13-6-5-7-14-22)29(37)23-15-9-10-16-24(23)31/h5-18H,19-20H2,1-4H3,(H,32,36)
InChIKeyOGCFPDUJKYQZRX-UHFFFAOYSA-N
XLogP6.52
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.51
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide 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-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide
CID 3436068
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3631284
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-(3-methoxypropyl)benzamide
CID 42735625
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-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 42734696
2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 3378427
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
4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
CID 1060932

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide (CID 42740960) is N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide is Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(Cc1ccccc1)C(=O)c1ccccc1Br.
What is the InChIKey of N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is OGCFPDUJKYQZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN4O2/c1-21-12-8-11-17-25(21)35-27(18-26(33-35)30(2,3)4)32-28(36)20-34(19-22-13-6-5-7-14-22)29(37)23-15-9-10-16-24(23)31/h5-18H,19-20H2,1-4H3,(H,32,36).
What are the key properties of N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide?
N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 559.51 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 42740960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).