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

C15H10ClF2N3O2 — CID 135354654

IUPAC1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F
InChIInChI=1S/C15H10ClF2N3O2/c16-10-4-9-3-8(1-2-12(9)19-5-10)6-21-7-11(15(22)23)13(20-21)14(17)18/h1-5,7,14H,6H2,(H,22,23)
InChIKeyAWJIMKVZJJCSGZ-UHFFFAOYSA-N
MW337.71 g/mol
LogP3.77
Rot. Bonds4

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

1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 135354654) has the molecular formula C15H10ClF2N3O2 and a molecular weight of 337.71 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid
PubChem CID135354654
Molecular FormulaC15H10ClF2N3O2
Molecular Weight337.71 g/mol
Exact Mass337.04
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F
InChIInChI=1S/C15H10ClF2N3O2/c16-10-4-9-3-8(1-2-12(9)19-5-10)6-21-7-11(15(22)23)13(20-21)14(17)18/h1-5,7,14H,6H2,(H,22,23)
InChIKeyAWJIMKVZJJCSGZ-UHFFFAOYSA-N
XLogP3.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.71
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid (CID 135354654) is 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is AWJIMKVZJJCSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2N3O2/c16-10-4-9-3-8(1-2-12(9)19-5-10)6-21-7-11(15(22)23)13(20-21)14(17)18/h1-5,7,14H,6H2,(H,22,23).
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid?
1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 337.71 g/mol, XLogP of 3.77, 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-(difluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 135354654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).