1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid

C15H9ClF3N3O2 — CID 135354636

IUPAC1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)n(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C15H9ClF3N3O2/c16-10-4-9-3-8(1-2-11(9)20-6-10)7-22-13(15(17,18)19)5-12(21-22)14(23)24/h1-6H,7H2,(H,23,24)
InChIKeyGBLWEWBUHLUSBZ-UHFFFAOYSA-N
MW355.70 g/mol
LogP3.85
Rot. Bonds3

About 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid

1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid (PubChem CID 135354636) has the molecular formula C15H9ClF3N3O2 and a molecular weight of 355.70 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid
PubChem CID135354636
Molecular FormulaC15H9ClF3N3O2
Molecular Weight355.70 g/mol
Exact Mass355.03
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)n(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C15H9ClF3N3O2/c16-10-4-9-3-8(1-2-11(9)20-6-10)7-22-13(15(17,18)19)5-12(21-22)14(23)24/h1-6H,7H2,(H,23,24)
InChIKeyGBLWEWBUHLUSBZ-UHFFFAOYSA-N
XLogP3.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.70
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid (CID 135354636) is 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid is O=C(O)c1cc(C(F)(F)F)n(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
The InChIKey is GBLWEWBUHLUSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O2/c16-10-4-9-3-8(1-2-11(9)20-6-10)7-22-13(15(17,18)19)5-12(21-22)14(23)24/h1-6H,7H2,(H,23,24).
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid has a molecular weight of 355.70 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 135354636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).