1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid

C17H11FN4O2 — CID 86300880

IUPAC1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid
SMILESCc1cc(-c2ncc(-n3cc(C(=O)O)cn3)cc2C#N)ccc1F
InChIInChI=1S/C17H11FN4O2/c1-10-4-11(2-3-15(10)18)16-12(6-19)5-14(8-20-16)22-9-13(7-21-22)17(23)24/h2-5,7-9H,1H3,(H,23,24)
InChIKeyILLHKDYBPKAVII-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.95
Rot. Bonds3

About 1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid

1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 86300880) has the molecular formula C17H11FN4O2 and a molecular weight of 322.30 g/mol. Its IUPAC name is 1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID86300880
Molecular FormulaC17H11FN4O2
Molecular Weight322.30 g/mol
Exact Mass322.09
IUPAC Name1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid
SMILESCc1cc(-c2ncc(-n3cc(C(=O)O)cn3)cc2C#N)ccc1F
InChIInChI=1S/C17H11FN4O2/c1-10-4-11(2-3-15(10)18)16-12(6-19)5-14(8-20-16)22-9-13(7-21-22)17(23)24/h2-5,7-9H,1H3,(H,23,24)
InChIKeyILLHKDYBPKAVII-UHFFFAOYSA-N
XLogP2.95
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid (CID 86300880) is 1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid is Cc1cc(-c2ncc(-n3cc(C(=O)O)cn3)cc2C#N)ccc1F.
What is the InChIKey of 1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is ILLHKDYBPKAVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O2/c1-10-4-11(2-3-15(10)18)16-12(6-19)5-14(8-20-16)22-9-13(7-21-22)17(23)24/h2-5,7-9H,1H3,(H,23,24).
What are the key properties of 1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid?
1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 322.30 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 86300880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).