2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile

C13H9N5O — CID 3759401

IUPAC2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile
SMILESN#CCc1nn2c3c(cnc2c1C#N)C(=O)CCC3
InChIInChI=1S/C13H9N5O/c14-5-4-10-8(6-15)13-16-7-9-11(18(13)17-10)2-1-3-12(9)19/h7H,1-4H2
InChIKeyANTULYFDTAJUBO-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.19
Rot. Bonds1

About 2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile

2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile (PubChem CID 3759401) has the molecular formula C13H9N5O and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile.

Molecular Properties

Compound Name2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile
PubChem CID3759401
Molecular FormulaC13H9N5O
Molecular Weight251.25 g/mol
Exact Mass251.08
IUPAC Name2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile
SMILESN#CCc1nn2c3c(cnc2c1C#N)C(=O)CCC3
InChIInChI=1S/C13H9N5O/c14-5-4-10-8(6-15)13-16-7-9-11(18(13)17-10)2-1-3-12(9)19/h7H,1-4H2
InChIKeyANTULYFDTAJUBO-UHFFFAOYSA-N
XLogP1.19
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 1476963
6,7,8,9-Tetrahydro-8,8-dimethyl-6-oxopyrazolo(1,5-a)quinazoline-3-carbonitrile
CID 1480426
8,8-dimethyl-2-(methylsulfanyl)-8,9-dihydro[1,2,4]triazolo[1,5-a]quinazolin-6(7H)-one
CID 1473220
6,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 1945094
6,6-dimethyl-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 1859050
2-Methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2029063
2-(trifluoromethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505498
2,6,6-trimethyl-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 666590
2-(methylsulfanyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 1847344
2-Amino-8,8-dimethyl-6,7,8,9-tetrahydro[1,2,4]triazolo[2,3-a]quinazolin-6-one
CID 12195863
8,8-dimethyl-8,9-dihydro[1,2,4]triazolo[1,5-a]quinazolin-6(7H)-one
CID 1476966
6-methyl-2-(trifluoromethyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 17197906

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile?
The IUPAC name of 2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile (CID 3759401) is 2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile.
What is the SMILES notation for 2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile?
The canonical SMILES for 2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile is N#CCc1nn2c3c(cnc2c1C#N)C(=O)CCC3.
What is the InChIKey of 2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile?
The InChIKey is ANTULYFDTAJUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O/c14-5-4-10-8(6-15)13-16-7-9-11(18(13)17-10)2-1-3-12(9)19/h7H,1-4H2.
What are the key properties of 2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile?
2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile has a molecular weight of 251.25 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carbonitrile is sourced from PubChem (CID 3759401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).