2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile

C17H14F2N4O — CID 135383056

IUPAC2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESN#Cc1c(C2CCC(F)(F)CC2)[nH]n2c(=O)c3ccccc3nc12
InChIInChI=1S/C17H14F2N4O/c18-17(19)7-5-10(6-8-17)14-12(9-20)15-21-13-4-2-1-3-11(13)16(24)23(15)22-14/h1-4,10,22H,5-8H2
InChIKeySIMGQZQPFTXELR-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.34
Rot. Bonds1

About 2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile

2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile (PubChem CID 135383056) has the molecular formula C17H14F2N4O and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
PubChem CID135383056
Molecular FormulaC17H14F2N4O
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESN#Cc1c(C2CCC(F)(F)CC2)[nH]n2c(=O)c3ccccc3nc12
InChIInChI=1S/C17H14F2N4O/c18-17(19)7-5-10(6-8-17)14-12(9-20)15-21-13-4-2-1-3-11(13)16(24)23(15)22-14/h1-4,10,22H,5-8H2
InChIKeySIMGQZQPFTXELR-UHFFFAOYSA-N
XLogP3.34
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile (CID 135383056) is 2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile is N#Cc1c(C2CCC(F)(F)CC2)[nH]n2c(=O)c3ccccc3nc12.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The InChIKey is SIMGQZQPFTXELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O/c18-17(19)7-5-10(6-8-17)14-12(9-20)15-21-13-4-2-1-3-11(13)16(24)23(15)22-14/h1-4,10,22H,5-8H2.
What are the key properties of 2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile has a molecular weight of 328.32 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile is sourced from PubChem (CID 135383056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).