3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile

C18H10F3N5O — CID 71538395

IUPAC3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1
InChIInChI=1S/C18H10F3N5O/c19-18(20,21)9-26-15-6-10(11-2-1-5-23-14(11)7-22)3-4-12(15)16-13(17(26)27)8-24-25-16/h1-6,8H,9H2,(H,24,25)
InChIKeyFNJXFCFTEPMACG-UHFFFAOYSA-N
MW369.31 g/mol
LogP3.37
Rot. Bonds2

About 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile

3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile (PubChem CID 71538395) has the molecular formula C18H10F3N5O and a molecular weight of 369.31 g/mol. Its IUPAC name is 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile
PubChem CID71538395
Molecular FormulaC18H10F3N5O
Molecular Weight369.31 g/mol
Exact Mass369.08
IUPAC Name3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1
InChIInChI=1S/C18H10F3N5O/c19-18(20,21)9-26-15-6-10(11-2-1-5-23-14(11)7-22)3-4-12(15)16-13(17(26)27)8-24-25-16/h1-6,8H,9H2,(H,24,25)
InChIKeyFNJXFCFTEPMACG-UHFFFAOYSA-N
XLogP3.37
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile (CID 71538395) is 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile is N#Cc1ncccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1.
What is the InChIKey of 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile?
The InChIKey is FNJXFCFTEPMACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N5O/c19-18(20,21)9-26-15-6-10(11-2-1-5-23-14(11)7-22)3-4-12(15)16-13(17(26)27)8-24-25-16/h1-6,8H,9H2,(H,24,25).
What are the key properties of 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile?
3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile has a molecular weight of 369.31 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 71538395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).