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

C19H12ClF2N4O4- — CID 58810245

IUPAC4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
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)/p-1
InChIKeyFDDGDGPEPUJZCD-UHFFFAOYSA-M
MW433.78 g/mol
LogP2.23
Rot. Bonds5

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

4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate (PubChem CID 58810245) has the molecular formula C19H12ClF2N4O4- and a molecular weight of 433.78 g/mol. Its IUPAC name is 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate.

Molecular Properties

Compound Name4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
PubChem CID58810245
Molecular FormulaC19H12ClF2N4O4-
Molecular Weight433.78 g/mol
Exact Mass433.05
IUPAC Name4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
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)/p-1
InChIKeyFDDGDGPEPUJZCD-UHFFFAOYSA-M
XLogP2.23
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.78
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]benzoate?
The IUPAC name of 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate (CID 58810245) is 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate.
What is the SMILES notation for 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate?
The canonical SMILES for 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate 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]benzoate?
The InChIKey is FDDGDGPEPUJZCD-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate?
4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate has a molecular weight of 433.78 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]benzoate is sourced from PubChem (CID 58810245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).