3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid

C11H6FN3O2 — CID 82390742

IUPAC3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid
SMILESN#Cc1cc(C(=O)O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C11H6FN3O2/c12-7-1-3-9(4-2-7)15-10(11(16)17)5-8(6-13)14-15/h1-5H,(H,16,17)
InChIKeyWBCBSACBMDXETR-UHFFFAOYSA-N
MW231.19 g/mol
LogP1.58
Rot. Bonds2

About 3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid

3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid (PubChem CID 82390742) has the molecular formula C11H6FN3O2 and a molecular weight of 231.19 g/mol. Its IUPAC name is 3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid
PubChem CID82390742
Molecular FormulaC11H6FN3O2
Molecular Weight231.19 g/mol
Exact Mass231.04
IUPAC Name3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid
SMILESN#Cc1cc(C(=O)O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C11H6FN3O2/c12-7-1-3-9(4-2-7)15-10(11(16)17)5-8(6-13)14-15/h1-5H,(H,16,17)
InChIKeyWBCBSACBMDXETR-UHFFFAOYSA-N
XLogP1.58
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-1-(2-fluorophenyl)pyrazole-5-carboxylic acid
CID 82390743
3-cyclopropyl-1-(4-fluorophenyl)pyrazole-5-carboxylic acid
CID 82376267
1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile
CID 10687510
5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
CID 10735976
1-(3-cyano-4-fluorophenyl)-3-methylsulfonylpyrazole-5-carboxylic acid
CID 22318583
3-(2,5-difluorophenyl)-1-phenylpyrazole-5-carboxylic acid
CID 82370998
1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carbonitrile
CID 10497844
5-fluoro-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
CID 115034303
1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone
CID 90337842
3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 812159
2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
CID 10846907
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide
CID 134397760

Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid (CID 82390742) is 3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid is N#Cc1cc(C(=O)O)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid?
The InChIKey is WBCBSACBMDXETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN3O2/c12-7-1-3-9(4-2-7)15-10(11(16)17)5-8(6-13)14-15/h1-5H,(H,16,17).
What are the key properties of 3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid?
3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid has a molecular weight of 231.19 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 82390742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).