3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid

C21H17ClF2N4O4 — CID 15947254

IUPAC3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C21H17ClF2N4O4/c22-14-9-16(24)15(23)8-13(14)20(31)25-18-10-17(26-27-18)21(32)28(7-6-19(29)30)11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H,29,30)(H2,25,26,27,31)
InChIKeyJHMPDDRQNKWDIS-UHFFFAOYSA-N
MW462.84 g/mol
LogP3.71
Rot. Bonds8

About 3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid

3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid (PubChem CID 15947254) has the molecular formula C21H17ClF2N4O4 and a molecular weight of 462.84 g/mol. Its IUPAC name is 3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid
PubChem CID15947254
Molecular FormulaC21H17ClF2N4O4
Molecular Weight462.84 g/mol
Exact Mass462.09
IUPAC Name3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C21H17ClF2N4O4/c22-14-9-16(24)15(23)8-13(14)20(31)25-18-10-17(26-27-18)21(32)28(7-6-19(29)30)11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H,29,30)(H2,25,26,27,31)
InChIKeyJHMPDDRQNKWDIS-UHFFFAOYSA-N
XLogP3.71
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.84
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]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

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid (CID 15947254) is 3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid is O=C(O)CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.
What is the InChIKey of 3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid?
The InChIKey is JHMPDDRQNKWDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O4/c22-14-9-16(24)15(23)8-13(14)20(31)25-18-10-17(26-27-18)21(32)28(7-6-19(29)30)11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H,29,30)(H2,25,26,27,31).
What are the key properties of 3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid?
3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid has a molecular weight of 462.84 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 15947254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).