1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid

C12H8FN3O2 — CID 130229511

IUPAC1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(C#N)cc1F
InChIInChI=1S/C12H8FN3O2/c1-7-9(12(17)18)6-15-16(7)11-3-2-8(5-14)4-10(11)13/h2-4,6H,1H3,(H,17,18)
InChIKeyLLSFYLZCTMGOLA-UHFFFAOYSA-N
MW245.21 g/mol
LogP1.89
Rot. Bonds2

About 1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid

1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid (PubChem CID 130229511) has the molecular formula C12H8FN3O2 and a molecular weight of 245.21 g/mol. Its IUPAC name is 1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
PubChem CID130229511
Molecular FormulaC12H8FN3O2
Molecular Weight245.21 g/mol
Exact Mass245.06
IUPAC Name1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(C#N)cc1F
InChIInChI=1S/C12H8FN3O2/c1-7-9(12(17)18)6-15-16(7)11-3-2-8(5-14)4-10(11)13/h2-4,6H,1H3,(H,17,18)
InChIKeyLLSFYLZCTMGOLA-UHFFFAOYSA-N
XLogP1.89
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid (CID 130229511) is 1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1-c1ccc(C#N)cc1F.
What is the InChIKey of 1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid?
The InChIKey is LLSFYLZCTMGOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2/c1-7-9(12(17)18)6-15-16(7)11-3-2-8(5-14)4-10(11)13/h2-4,6H,1H3,(H,17,18).
What are the key properties of 1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid?
1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid has a molecular weight of 245.21 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 130229511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).