2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid

C13H9ClFN3O2 — CID 18326251

IUPAC2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid
SMILESCc1c(-c2cc(C(=O)O)c(Cl)cc2F)nn(C)c1C#N
InChIInChI=1S/C13H9ClFN3O2/c1-6-11(5-16)18(2)17-12(6)8-3-7(13(19)20)9(14)4-10(8)15/h3-4H,1-2H3,(H,19,20)
InChIKeyZGWKCJSHYVIXOP-UHFFFAOYSA-N
MW293.69 g/mol
LogP2.76
Rot. Bonds2

About 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid

2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid (PubChem CID 18326251) has the molecular formula C13H9ClFN3O2 and a molecular weight of 293.69 g/mol. Its IUPAC name is 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid
PubChem CID18326251
Molecular FormulaC13H9ClFN3O2
Molecular Weight293.69 g/mol
Exact Mass293.04
IUPAC Name2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid
SMILESCc1c(-c2cc(C(=O)O)c(Cl)cc2F)nn(C)c1C#N
InChIInChI=1S/C13H9ClFN3O2/c1-6-11(5-16)18(2)17-12(6)8-3-7(13(19)20)9(14)4-10(8)15/h3-4H,1-2H3,(H,19,20)
InChIKeyZGWKCJSHYVIXOP-UHFFFAOYSA-N
XLogP2.76
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.69
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid?
The IUPAC name of 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid (CID 18326251) is 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid?
The canonical SMILES for 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid is Cc1c(-c2cc(C(=O)O)c(Cl)cc2F)nn(C)c1C#N.
What is the InChIKey of 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid?
The InChIKey is ZGWKCJSHYVIXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O2/c1-6-11(5-16)18(2)17-12(6)8-3-7(13(19)20)9(14)4-10(8)15/h3-4H,1-2H3,(H,19,20).
What are the key properties of 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid?
2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid has a molecular weight of 293.69 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 18326251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).