1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-formylpyrazole-3-carbonitrile

C15H8ClFN4O — CID 134178044

IUPAC1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-formylpyrazole-3-carbonitrile
SMILESN#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C=O
InChIInChI=1S/C15H8ClFN4O/c16-12-3-10-1-9(2-13(17)15(10)19-5-12)6-21-7-11(8-22)14(4-18)20-21/h1-3,5,7-8H,6H2
InChIKeyJRNJLDAQCJZCJJ-UHFFFAOYSA-N
MW314.71 g/mol
LogP2.96
Rot. Bonds3

About 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-formylpyrazole-3-carbonitrile

1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-formylpyrazole-3-carbonitrile (PubChem CID 134178044) has the molecular formula C15H8ClFN4O and a molecular weight of 314.71 g/mol. Its IUPAC name is 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-formylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-formylpyrazole-3-carbonitrile
PubChem CID134178044
Molecular FormulaC15H8ClFN4O
Molecular Weight314.71 g/mol
Exact Mass314.04
IUPAC Name1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-formylpyrazole-3-carbonitrile
SMILESN#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C=O
InChIInChI=1S/C15H8ClFN4O/c16-12-3-10-1-9(2-13(17)15(10)19-5-12)6-21-7-11(8-22)14(4-18)20-21/h1-3,5,7-8H,6H2
InChIKeyJRNJLDAQCJZCJJ-UHFFFAOYSA-N
XLogP2.96
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.71
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-formylpyrazole-3-carbonitrile?
The IUPAC name of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-formylpyrazole-3-carbonitrile (CID 134178044) is 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-formylpyrazole-3-carbonitrile.
What is the SMILES notation for 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-formylpyrazole-3-carbonitrile?
The canonical SMILES for 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-formylpyrazole-3-carbonitrile is N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C=O.
What is the InChIKey of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-formylpyrazole-3-carbonitrile?
The InChIKey is JRNJLDAQCJZCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFN4O/c16-12-3-10-1-9(2-13(17)15(10)19-5-12)6-21-7-11(8-22)14(4-18)20-21/h1-3,5,7-8H,6H2.
What are the key properties of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-formylpyrazole-3-carbonitrile?
1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-formylpyrazole-3-carbonitrile has a molecular weight of 314.71 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 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]-4-formylpyrazole-3-carbonitrile is sourced from PubChem (CID 134178044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).