4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid

C13H10ClF2N3O3 — CID 174993767

IUPAC4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid
SMILESCn1cc(C(=O)Nc2cc(Cl)ccc2C(=O)O)c(C(F)F)n1
InChIInChI=1S/C13H10ClF2N3O3/c1-19-5-8(10(18-19)11(15)16)12(20)17-9-4-6(14)2-3-7(9)13(21)22/h2-5,11H,1H3,(H,17,20)(H,21,22)
InChIKeyPXQGYZFVNKXEBG-UHFFFAOYSA-N
MW329.69 g/mol
LogP2.96
Rot. Bonds4

About 4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid

4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 174993767) has the molecular formula C13H10ClF2N3O3 and a molecular weight of 329.69 g/mol. Its IUPAC name is 4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid
PubChem CID174993767
Molecular FormulaC13H10ClF2N3O3
Molecular Weight329.69 g/mol
Exact Mass329.04
IUPAC Name4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid
SMILESCn1cc(C(=O)Nc2cc(Cl)ccc2C(=O)O)c(C(F)F)n1
InChIInChI=1S/C13H10ClF2N3O3/c1-19-5-8(10(18-19)11(15)16)12(20)17-9-4-6(14)2-3-7(9)13(21)22/h2-5,11H,1H3,(H,17,20)(H,21,22)
InChIKeyPXQGYZFVNKXEBG-UHFFFAOYSA-N
XLogP2.96
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.69
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid (CID 174993767) is 4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid is Cn1cc(C(=O)Nc2cc(Cl)ccc2C(=O)O)c(C(F)F)n1.
What is the InChIKey of 4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is PXQGYZFVNKXEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3O3/c1-19-5-8(10(18-19)11(15)16)12(20)17-9-4-6(14)2-3-7(9)13(21)22/h2-5,11H,1H3,(H,17,20)(H,21,22).
What are the key properties of 4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid?
4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 329.69 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 174993767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).