1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid

C11H6FN3O2 — CID 79522262

IUPAC1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid
SMILESN#Cc1c(F)cccc1-n1cc(C(=O)O)cn1
InChIInChI=1S/C11H6FN3O2/c12-9-2-1-3-10(8(9)4-13)15-6-7(5-14-15)11(16)17/h1-3,5-6H,(H,16,17)
InChIKeyXRUKWTMKUDYQSO-UHFFFAOYSA-N
MW231.19 g/mol
LogP1.58
Rot. Bonds2

About 1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid

1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid (PubChem CID 79522262) has the molecular formula C11H6FN3O2 and a molecular weight of 231.19 g/mol. Its IUPAC name is 1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid
PubChem CID79522262
Molecular FormulaC11H6FN3O2
Molecular Weight231.19 g/mol
Exact Mass231.04
IUPAC Name1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid
SMILESN#Cc1c(F)cccc1-n1cc(C(=O)O)cn1
InChIInChI=1S/C11H6FN3O2/c12-9-2-1-3-10(8(9)4-13)15-6-7(5-14-15)11(16)17/h1-3,5-6H,(H,16,17)
InChIKeyXRUKWTMKUDYQSO-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

2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 79513311
1-(2-cyanophenyl)pyrazole-4-carboxylic acid
CID 53415450
1-(3-cyanophenyl)pyrazole-4-carboxylic acid
CID 43542927
1-(5-bromo-2-cyanophenyl)pyrazole-4-carboxylic acid
CID 114907014
1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 79516333
5-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122047657
1-[1-(2-fluorophenyl)pyrazol-4-yl]propan-1-one
CID 134608302
2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 48906927
2-[4-[4-(6-cyclopropyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
CID 135355426
1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxamide
CID 64782731
1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide
CID 64782907
1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365533

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid (CID 79522262) is 1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid is N#Cc1c(F)cccc1-n1cc(C(=O)O)cn1.
What is the InChIKey of 1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid?
The InChIKey is XRUKWTMKUDYQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN3O2/c12-9-2-1-3-10(8(9)4-13)15-6-7(5-14-15)11(16)17/h1-3,5-6H,(H,16,17).
What are the key properties of 1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid?
1-(2-cyano-3-fluorophenyl)pyrazole-4-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 1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 79522262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).