5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid

C12H8ClF2N3O3 — CID 69276800

IUPAC5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H8ClF2N3O3/c1-18-10(4-9(17-18)12(20)21)16-11(19)5-2-7(14)8(15)3-6(5)13/h2-4H,1H3,(H,16,19)(H,20,21)
InChIKeyAFLBAIOQZJWAFA-UHFFFAOYSA-N
MW315.66 g/mol
LogP2.30
Rot. Bonds3

About 5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid

5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid (PubChem CID 69276800) has the molecular formula C12H8ClF2N3O3 and a molecular weight of 315.66 g/mol. Its IUPAC name is 5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid
PubChem CID69276800
Molecular FormulaC12H8ClF2N3O3
Molecular Weight315.66 g/mol
Exact Mass315.02
IUPAC Name5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H8ClF2N3O3/c1-18-10(4-9(17-18)12(20)21)16-11(19)5-2-7(14)8(15)3-6(5)13/h2-4H,1H3,(H,16,19)(H,20,21)
InChIKeyAFLBAIOQZJWAFA-UHFFFAOYSA-N
XLogP2.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.66
LogP ≤ 52.30
H-Bond Donors ≤ 52
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 5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid (CID 69276800) is 5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is AFLBAIOQZJWAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2N3O3/c1-18-10(4-9(17-18)12(20)21)16-11(19)5-2-7(14)8(15)3-6(5)13/h2-4H,1H3,(H,16,19)(H,20,21).
What are the key properties of 5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid?
5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 315.66 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4,5-difluorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 69276800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).