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

C19H13ClF2N4O4 — CID 58810246

IUPAC4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid
SMILESCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H13ClF2N4O4/c1-26(10-4-2-9(3-5-10)19(29)30)18(28)15-8-16(25-24-15)23-17(27)11-6-13(21)14(22)7-12(11)20/h2-8H,1H3,(H,29,30)(H2,23,24,25,27)
InChIKeyFDDGDGPEPUJZCD-UHFFFAOYSA-N
MW434.79 g/mol
LogP3.57
Rot. Bonds5

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

4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid (PubChem CID 58810246) has the molecular formula C19H13ClF2N4O4 and a molecular weight of 434.79 g/mol. Its IUPAC name is 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid
PubChem CID58810246
Molecular FormulaC19H13ClF2N4O4
Molecular Weight434.79 g/mol
Exact Mass434.06
IUPAC Name4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid
SMILESCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H13ClF2N4O4/c1-26(10-4-2-9(3-5-10)19(29)30)18(28)15-8-16(25-24-15)23-17(27)11-6-13(21)14(22)7-12(11)20/h2-8H,1H3,(H,29,30)(H2,23,24,25,27)
InChIKeyFDDGDGPEPUJZCD-UHFFFAOYSA-N
XLogP3.57
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.79
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid?
The IUPAC name of 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid (CID 58810246) is 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid.
What is the SMILES notation for 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid?
The canonical SMILES for 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid is CN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid?
The InChIKey is FDDGDGPEPUJZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4O4/c1-26(10-4-2-9(3-5-10)19(29)30)18(28)15-8-16(25-24-15)23-17(27)11-6-13(21)14(22)7-12(11)20/h2-8H,1H3,(H,29,30)(H2,23,24,25,27).
What are the key properties of 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid?
4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid has a molecular weight of 434.79 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid is sourced from PubChem (CID 58810246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).