1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide

C28H27BrN4O3 — CID 175866191

IUPAC1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccc(OC)cc2)n(Cc2ccccc2)n1
InChIInChI=1S/C28H27BrN4O3/c1-30-27(34)24(16-20-9-6-10-22(29)15-20)31-28(35)25-17-26(21-11-13-23(36-2)14-12-21)33(32-25)18-19-7-4-3-5-8-19/h3-15,17,24H,16,18H2,1-2H3,(H,30,34)(H,31,35)/t24-/m0/s1
InChIKeyTTZIPTIDGMFCGH-DEOSSOPVSA-N
MW547.45 g/mol
LogP4.46
Rot. Bonds9

About 1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide

1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 175866191) has the molecular formula C28H27BrN4O3 and a molecular weight of 547.45 g/mol. Its IUPAC name is 1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
PubChem CID175866191
Molecular FormulaC28H27BrN4O3
Molecular Weight547.45 g/mol
Exact Mass546.13
IUPAC Name1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccc(OC)cc2)n(Cc2ccccc2)n1
InChIInChI=1S/C28H27BrN4O3/c1-30-27(34)24(16-20-9-6-10-22(29)15-20)31-28(35)25-17-26(21-11-13-23(36-2)14-12-21)33(32-25)18-19-7-4-3-5-8-19/h3-15,17,24H,16,18H2,1-2H3,(H,30,34)(H,31,35)/t24-/m0/s1
InChIKeyTTZIPTIDGMFCGH-DEOSSOPVSA-N
XLogP4.46
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.45
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide 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-(4-methoxybenzyl)-3-methyl-1-phenyl-1H-pyrazole-5-carboxamide
CID 5015296
N-(2-acetamidoethyl)-8-bromo-N-[(4-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657481
N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657488
N-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657494
N-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657541
N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide
CID 132071387
N-(1-benzylpiperidin-4-yl)-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl]acetamide
CID 3236551
2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]-N-(4-methoxybenzyl)acetamide
CID 16028260
2-[2-(4-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]-N-(3-phenylpropyl)acetamide
CID 20953567
N-(4-Methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]acetamide
CID 20953582
N-[3-(4-Benzylpiperazin-1-YL)propyl]-2-[2-(4-methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]acetamide
CID 20953589
N-(3-{[1,4'-Bipiperidin]-1'-YL}propyl)-2-[2-(4-methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]acetamide
CID 20953590

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide (CID 175866191) is 1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide is CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccc(OC)cc2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is TTZIPTIDGMFCGH-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27BrN4O3/c1-30-27(34)24(16-20-9-6-10-22(29)15-20)31-28(35)25-17-26(21-11-13-23(36-2)14-12-21)33(32-25)18-19-7-4-3-5-8-19/h3-15,17,24H,16,18H2,1-2H3,(H,30,34)(H,31,35)/t24-/m0/s1.
What are the key properties of 1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 547.45 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 175866191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).