3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid

C20H17BrClN3O3 — CID 118727470

IUPAC3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(CC(=O)O)c1ccccc1Br
InChIInChI=1S/C20H17BrClN3O3/c1-12-18(19(22)25(24-12)13-7-3-2-4-8-13)20(28)23-16(11-17(26)27)14-9-5-6-10-15(14)21/h2-10,16H,11H2,1H3,(H,23,28)(H,26,27)
InChIKeyPIFQQJXMIZARQP-UHFFFAOYSA-N
MW462.73 g/mol
LogP4.54
Rot. Bonds6

About 3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid

3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid (PubChem CID 118727470) has the molecular formula C20H17BrClN3O3 and a molecular weight of 462.73 g/mol. Its IUPAC name is 3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
PubChem CID118727470
Molecular FormulaC20H17BrClN3O3
Molecular Weight462.73 g/mol
Exact Mass461.01
IUPAC Name3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(CC(=O)O)c1ccccc1Br
InChIInChI=1S/C20H17BrClN3O3/c1-12-18(19(22)25(24-12)13-7-3-2-4-8-13)20(28)23-16(11-17(26)27)14-9-5-6-10-15(14)21/h2-10,16H,11H2,1H3,(H,23,28)(H,26,27)
InChIKeyPIFQQJXMIZARQP-UHFFFAOYSA-N
XLogP4.54
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.73
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 91645010
5-chloro-N-[1-(2-methoxyphenyl)ethyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 78771628
5-chloro-3-methyl-N-[(2S)-6-methylheptan-2-yl]-1-phenylpyrazole-4-carboxamide
CID 2569570
5-chloro-3-methyl-N-(3-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 3132709
(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 71268833
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 26207097
(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid
CID 97215063
5-chloro-3-methyl-N-[(5-methylpyrimidin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 155964290
5-chloro-N-(3,4-dimethylphenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 680133
N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 26102988
5-chloro-N-(2-hydroxy-2,3-dimethylpentyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 111446420
5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 51150469

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid (CID 118727470) is 3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(CC(=O)O)c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
The InChIKey is PIFQQJXMIZARQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN3O3/c1-12-18(19(22)25(24-12)13-7-3-2-4-8-13)20(28)23-16(11-17(26)27)14-9-5-6-10-15(14)21/h2-10,16H,11H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid has a molecular weight of 462.73 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-3-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 118727470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).