1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C13H8F3N3O3 — CID 18549577

IUPAC1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCOc1c(C(F)(F)F)nn(-c2cccc(C#N)c2)c1C(=O)O
InChIInChI=1S/C13H8F3N3O3/c1-22-10-9(12(20)21)19(18-11(10)13(14,15)16)8-4-2-3-7(5-8)6-17/h2-5H,1H3,(H,20,21)
InChIKeyJXXGWWIUQVDWEF-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.47
Rot. Bonds3

About 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 18549577) has the molecular formula C13H8F3N3O3 and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID18549577
Molecular FormulaC13H8F3N3O3
Molecular Weight311.22 g/mol
Exact Mass311.05
IUPAC Name1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCOc1c(C(F)(F)F)nn(-c2cccc(C#N)c2)c1C(=O)O
InChIInChI=1S/C13H8F3N3O3/c1-22-10-9(12(20)21)19(18-11(10)13(14,15)16)8-4-2-3-7(5-8)6-17/h2-5H,1H3,(H,20,21)
InChIKeyJXXGWWIUQVDWEF-UHFFFAOYSA-N
XLogP2.47
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 18549577) is 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid is COc1c(C(F)(F)F)nn(-c2cccc(C#N)c2)c1C(=O)O.
What is the InChIKey of 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is JXXGWWIUQVDWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O3/c1-22-10-9(12(20)21)19(18-11(10)13(14,15)16)8-4-2-3-7(5-8)6-17/h2-5H,1H3,(H,20,21).
What are the key properties of 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 311.22 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 18549577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).