1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylic acid

C15H11ClFN3O2 — CID 135354540

IUPAC1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1CF
InChIInChI=1S/C15H11ClFN3O2/c16-11-4-10-3-9(1-2-13(10)18-6-11)7-20-8-12(15(21)22)14(5-17)19-20/h1-4,6,8H,5,7H2,(H,21,22)
InChIKeyOUDKZUQYHHRSEP-UHFFFAOYSA-N
MW319.72 g/mol
LogP3.30
Rot. Bonds4

About 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylic acid

1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 135354540) has the molecular formula C15H11ClFN3O2 and a molecular weight of 319.72 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylic acid
PubChem CID135354540
Molecular FormulaC15H11ClFN3O2
Molecular Weight319.72 g/mol
Exact Mass319.05
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1CF
InChIInChI=1S/C15H11ClFN3O2/c16-11-4-10-3-9(1-2-13(10)18-6-11)7-20-8-12(15(21)22)14(5-17)19-20/h1-4,6,8H,5,7H2,(H,21,22)
InChIKeyOUDKZUQYHHRSEP-UHFFFAOYSA-N
XLogP3.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-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]-3-(fluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylic acid (CID 135354540) is 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1CF.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is OUDKZUQYHHRSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O2/c16-11-4-10-3-9(1-2-13(10)18-6-11)7-20-8-12(15(21)22)14(5-17)19-20/h1-4,6,8H,5,7H2,(H,21,22).
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylic acid?
1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 319.72 g/mol, XLogP of 3.30, 4 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]-3-(fluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 135354540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).