2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

C17H15BrClN5O3 — CID 19504840

IUPAC2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)Nc2nn(Cc3ccc(Br)cc3)cc2Cl)cn1
InChIInChI=1S/C17H15BrClN5O3/c1-10(17(26)27)24-8-12(6-20-24)16(25)21-15-14(19)9-23(22-15)7-11-2-4-13(18)5-3-11/h2-6,8-10H,7H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyPKUYLIBROVSLSD-UHFFFAOYSA-N
MW452.70 g/mol
LogP3.44
Rot. Bonds6

About 2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504840) has the molecular formula C17H15BrClN5O3 and a molecular weight of 452.70 g/mol. Its IUPAC name is 2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19504840
Molecular FormulaC17H15BrClN5O3
Molecular Weight452.70 g/mol
Exact Mass451.00
IUPAC Name2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)Nc2nn(Cc3ccc(Br)cc3)cc2Cl)cn1
InChIInChI=1S/C17H15BrClN5O3/c1-10(17(26)27)24-8-12(6-20-24)16(25)21-15-14(19)9-23(22-15)7-11-2-4-13(18)5-3-11/h2-6,8-10H,7H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyPKUYLIBROVSLSD-UHFFFAOYSA-N
XLogP3.44
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.70
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid 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

2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504809
2-[4-[[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504633
4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19398624
2-[4-[(2,6-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502901
2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504677
2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502903
1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505037
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-phenylbenzamide
CID 19407354
4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19345019
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromopyrazol-1-yl)propanamide
CID 19284399
N-(1-benzyl-4-chloropyrazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19475114
2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502914

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19504840) is 2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1cc(C(=O)Nc2nn(Cc3ccc(Br)cc3)cc2Cl)cn1.
What is the InChIKey of 2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is PKUYLIBROVSLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN5O3/c1-10(17(26)27)24-8-12(6-20-24)16(25)21-15-14(19)9-23(22-15)7-11-2-4-13(18)5-3-11/h2-6,8-10H,7H2,1H3,(H,26,27)(H,21,22,25).
What are the key properties of 2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 452.70 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).