1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid

C15H8ClFN4O2 — CID 134178032

IUPAC1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid
SMILESN#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)O
InChIInChI=1S/C15H8ClFN4O2/c16-10-3-9-1-8(2-12(17)14(9)19-5-10)6-21-7-11(15(22)23)13(4-18)20-21/h1-3,5,7H,6H2,(H,22,23)
InChIKeyGCUDTFYJYWDSEC-UHFFFAOYSA-N
MW330.71 g/mol
LogP2.84
Rot. Bonds3

About 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid

1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid (PubChem CID 134178032) has the molecular formula C15H8ClFN4O2 and a molecular weight of 330.71 g/mol. Its IUPAC name is 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid
PubChem CID134178032
Molecular FormulaC15H8ClFN4O2
Molecular Weight330.71 g/mol
Exact Mass330.03
IUPAC Name1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid
SMILESN#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)O
InChIInChI=1S/C15H8ClFN4O2/c16-10-3-9-1-8(2-12(17)14(9)19-5-10)6-21-7-11(15(22)23)13(4-18)20-21/h1-3,5,7H,6H2,(H,22,23)
InChIKeyGCUDTFYJYWDSEC-UHFFFAOYSA-N
XLogP2.84
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.71
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid (CID 134178032) is 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid is N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)O.
What is the InChIKey of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid?
The InChIKey is GCUDTFYJYWDSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFN4O2/c16-10-3-9-1-8(2-12(17)14(9)19-5-10)6-21-7-11(15(22)23)13(4-18)20-21/h1-3,5,7H,6H2,(H,22,23).
What are the key properties of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid?
1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid has a molecular weight of 330.71 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid is sourced from PubChem (CID 134178032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).