1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide

C27H24Br2N4O2 — CID 170223812

IUPAC1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide
SMILESCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2)nn1Cc1ccc(Br)cc1
InChIInChI=1S/C27H24Br2N4O2/c1-30-26(34)24(15-19-6-5-9-22(29)14-19)31-27(35)25-16-23(20-7-3-2-4-8-20)32-33(25)17-18-10-12-21(28)13-11-18/h2-14,16,24H,15,17H2,1H3,(H,30,34)(H,31,35)/t24-/m0/s1
InChIKeyZIXLEFSKRLOYLQ-DEOSSOPVSA-N
MW596.32 g/mol
LogP5.21
Rot. Bonds8

About 1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide

1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide (PubChem CID 170223812) has the molecular formula C27H24Br2N4O2 and a molecular weight of 596.32 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide
PubChem CID170223812
Molecular FormulaC27H24Br2N4O2
Molecular Weight596.32 g/mol
Exact Mass594.03
IUPAC Name1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide
SMILESCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2)nn1Cc1ccc(Br)cc1
InChIInChI=1S/C27H24Br2N4O2/c1-30-26(34)24(15-19-6-5-9-22(29)14-19)31-27(35)25-16-23(20-7-3-2-4-8-20)32-33(25)17-18-10-12-21(28)13-11-18/h2-14,16,24H,15,17H2,1H3,(H,30,34)(H,31,35)/t24-/m0/s1
InChIKeyZIXLEFSKRLOYLQ-DEOSSOPVSA-N
XLogP5.21
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.32
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 175398280
N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 175866200
3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 170223650
N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-methylphenyl)-1H-pyrazole-5-carboxamide
CID 170223677
N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 175861351
1-benzyl-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 90682255
(2S)-3-(3-bromophenyl)-2-[3-(2-chlorophenyl)pyrazol-1-yl]-N-methylpropanamide
CID 175934427
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 91871540
N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]-3-bromobenzamide
CID 4990800
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(4-bromophenyl)acetamide
CID 35521241
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide (CID 170223812) is 1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide is CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2)nn1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide?
The InChIKey is ZIXLEFSKRLOYLQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24Br2N4O2/c1-30-26(34)24(15-19-6-5-9-22(29)14-19)31-27(35)25-16-23(20-7-3-2-4-8-20)32-33(25)17-18-10-12-21(28)13-11-18/h2-14,16,24H,15,17H2,1H3,(H,30,34)(H,31,35)/t24-/m0/s1.
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide?
1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide has a molecular weight of 596.32 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 170223812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).