9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile

C14H9F3N4O — CID 135383093

IUPAC9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESN#Cc1c(CCC(F)(F)F)[nH]n2c(=O)c3ccccc3nc12
InChIInChI=1S/C14H9F3N4O/c15-14(16,17)6-5-11-9(7-18)12-19-10-4-2-1-3-8(10)13(22)21(12)20-11/h1-4,20H,5-6H2
InChIKeyNBXRESPKCIJHSL-UHFFFAOYSA-N
MW306.25 g/mol
LogP2.54
Rot. Bonds2

About 9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile

9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile (PubChem CID 135383093) has the molecular formula C14H9F3N4O and a molecular weight of 306.25 g/mol. Its IUPAC name is 9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile.

Molecular Properties

Compound Name9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
PubChem CID135383093
Molecular FormulaC14H9F3N4O
Molecular Weight306.25 g/mol
Exact Mass306.07
IUPAC Name9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESN#Cc1c(CCC(F)(F)F)[nH]n2c(=O)c3ccccc3nc12
InChIInChI=1S/C14H9F3N4O/c15-14(16,17)6-5-11-9(7-18)12-19-10-4-2-1-3-8(10)13(22)21(12)20-11/h1-4,20H,5-6H2
InChIKeyNBXRESPKCIJHSL-UHFFFAOYSA-N
XLogP2.54
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The IUPAC name of 9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile (CID 135383093) is 9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile.
What is the SMILES notation for 9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The canonical SMILES for 9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile is N#Cc1c(CCC(F)(F)F)[nH]n2c(=O)c3ccccc3nc12.
What is the InChIKey of 9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The InChIKey is NBXRESPKCIJHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O/c15-14(16,17)6-5-11-9(7-18)12-19-10-4-2-1-3-8(10)13(22)21(12)20-11/h1-4,20H,5-6H2.
What are the key properties of 9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile has a molecular weight of 306.25 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile is sourced from PubChem (CID 135383093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).