1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-5-carbonitrile

C15H10ClFN4O — CID 155020178

IUPAC1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-5-carbonitrile
SMILESN#Cc1c(CO)cnn1Cc1cc(F)c2ncc(Cl)cc2c1
InChIInChI=1S/C15H10ClFN4O/c16-12-3-10-1-9(2-13(17)15(10)19-6-12)7-21-14(4-18)11(8-22)5-20-21/h1-3,5-6,22H,7-8H2
InChIKeyXGEJOMXOCRVPDU-UHFFFAOYSA-N
MW316.72 g/mol
LogP2.64
Rot. Bonds3

About 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-5-carbonitrile

1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-5-carbonitrile (PubChem CID 155020178) has the molecular formula C15H10ClFN4O and a molecular weight of 316.72 g/mol. Its IUPAC name is 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-5-carbonitrile.

Molecular Properties

Compound Name1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-5-carbonitrile
PubChem CID155020178
Molecular FormulaC15H10ClFN4O
Molecular Weight316.72 g/mol
Exact Mass316.05
IUPAC Name1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-5-carbonitrile
SMILESN#Cc1c(CO)cnn1Cc1cc(F)c2ncc(Cl)cc2c1
InChIInChI=1S/C15H10ClFN4O/c16-12-3-10-1-9(2-13(17)15(10)19-6-12)7-21-14(4-18)11(8-22)5-20-21/h1-3,5-6,22H,7-8H2
InChIKeyXGEJOMXOCRVPDU-UHFFFAOYSA-N
XLogP2.64
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 52.64
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]-4-(hydroxymethyl)pyrazole-5-carbonitrile?
The IUPAC name of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-5-carbonitrile (CID 155020178) is 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-5-carbonitrile.
What is the SMILES notation for 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-5-carbonitrile?
The canonical SMILES for 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-5-carbonitrile is N#Cc1c(CO)cnn1Cc1cc(F)c2ncc(Cl)cc2c1.
What is the InChIKey of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-5-carbonitrile?
The InChIKey is XGEJOMXOCRVPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4O/c16-12-3-10-1-9(2-13(17)15(10)19-6-12)7-21-14(4-18)11(8-22)5-20-21/h1-3,5-6,22H,7-8H2.
What are the key properties of 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-5-carbonitrile?
1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-5-carbonitrile has a molecular weight of 316.72 g/mol, XLogP of 2.64, 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]-4-(hydroxymethyl)pyrazole-5-carbonitrile is sourced from PubChem (CID 155020178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).