1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid

C12H6F3N3O2 — CID 82362107

IUPAC1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESN#Cc1ccccc1-n1nc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H6F3N3O2/c13-12(14,15)10-5-8(11(19)20)17-18(10)9-4-2-1-3-7(9)6-16/h1-5H,(H,19,20)
InChIKeyLWNVGMOGWBNVOI-UHFFFAOYSA-N
MW281.19 g/mol
LogP2.46
Rot. Bonds2

About 1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid

1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid (PubChem CID 82362107) has the molecular formula C12H6F3N3O2 and a molecular weight of 281.19 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid
PubChem CID82362107
Molecular FormulaC12H6F3N3O2
Molecular Weight281.19 g/mol
Exact Mass281.04
IUPAC Name1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESN#Cc1ccccc1-n1nc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H6F3N3O2/c13-12(14,15)10-5-8(11(19)20)17-18(10)9-4-2-1-3-7(9)6-16/h1-5H,(H,19,20)
InChIKeyLWNVGMOGWBNVOI-UHFFFAOYSA-N
XLogP2.46
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid (CID 82362107) is 1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid is N#Cc1ccccc1-n1nc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
The InChIKey is LWNVGMOGWBNVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O2/c13-12(14,15)10-5-8(11(19)20)17-18(10)9-4-2-1-3-7(9)6-16/h1-5H,(H,19,20).
What are the key properties of 1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid has a molecular weight of 281.19 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 82362107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).