5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid

C12H8FN3O3 — CID 136963462

IUPAC5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(F)c(O)c(C#N)c1
InChIInChI=1S/C12H8FN3O3/c1-16-10(4-9(15-16)12(18)19)6-2-7(5-14)11(17)8(13)3-6/h2-4,17H,1H3,(H,18,19)
InChIKeyIIJHVPGBPLSUGJ-UHFFFAOYSA-N
MW261.21 g/mol
LogP1.50
Rot. Bonds2

About 5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid

5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 136963462) has the molecular formula C12H8FN3O3 and a molecular weight of 261.21 g/mol. Its IUPAC name is 5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID136963462
Molecular FormulaC12H8FN3O3
Molecular Weight261.21 g/mol
Exact Mass261.05
IUPAC Name5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(F)c(O)c(C#N)c1
InChIInChI=1S/C12H8FN3O3/c1-16-10(4-9(15-16)12(18)19)6-2-7(5-14)11(17)8(13)3-6/h2-4,17H,1H3,(H,18,19)
InChIKeyIIJHVPGBPLSUGJ-UHFFFAOYSA-N
XLogP1.50
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid (CID 136963462) is 5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc(F)c(O)c(C#N)c1.
What is the InChIKey of 5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is IIJHVPGBPLSUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O3/c1-16-10(4-9(15-16)12(18)19)6-2-7(5-14)11(17)8(13)3-6/h2-4,17H,1H3,(H,18,19).
What are the key properties of 5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 261.21 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136963462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).