1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid

C17H11FN4O3 — CID 86298765

IUPAC1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCOc1cccc(-c2cnc(-n3cc(C(=O)O)cn3)cc2C#N)c1F
InChIInChI=1S/C17H11FN4O3/c1-25-14-4-2-3-12(16(14)18)13-8-20-15(5-10(13)6-19)22-9-11(7-21-22)17(23)24/h2-5,7-9H,1H3,(H,23,24)
InChIKeyKPAQZPHTFZXFFN-UHFFFAOYSA-N
MW338.30 g/mol
LogP2.65
Rot. Bonds4

About 1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid

1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 86298765) has the molecular formula C17H11FN4O3 and a molecular weight of 338.30 g/mol. Its IUPAC name is 1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID86298765
Molecular FormulaC17H11FN4O3
Molecular Weight338.30 g/mol
Exact Mass338.08
IUPAC Name1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCOc1cccc(-c2cnc(-n3cc(C(=O)O)cn3)cc2C#N)c1F
InChIInChI=1S/C17H11FN4O3/c1-25-14-4-2-3-12(16(14)18)13-8-20-15(5-10(13)6-19)22-9-11(7-21-22)17(23)24/h2-5,7-9H,1H3,(H,23,24)
InChIKeyKPAQZPHTFZXFFN-UHFFFAOYSA-N
XLogP2.65
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid (CID 86298765) is 1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid is COc1cccc(-c2cnc(-n3cc(C(=O)O)cn3)cc2C#N)c1F.
What is the InChIKey of 1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is KPAQZPHTFZXFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O3/c1-25-14-4-2-3-12(16(14)18)13-8-20-15(5-10(13)6-19)22-9-11(7-21-22)17(23)24/h2-5,7-9H,1H3,(H,23,24).
What are the key properties of 1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid?
1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 338.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-5-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 86298765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).