3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one

C11H10N4O — CID 123842621

IUPAC3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
SMILES[C-]#[N+]c1c[nH]n2c(=O)c3c(nc12)CCCC3
InChIInChI=1S/C11H10N4O/c1-12-9-6-13-15-10(9)14-8-5-3-2-4-7(8)11(15)16/h6,13H,2-5H2
InChIKeySCJIPVYYWJGEEB-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.45
Rot. Bonds

About 3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one

3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one (PubChem CID 123842621) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one.

Molecular Properties

Compound Name3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
PubChem CID123842621
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
SMILES[C-]#[N+]c1c[nH]n2c(=O)c3c(nc12)CCCC3
InChIInChI=1S/C11H10N4O/c1-12-9-6-13-15-10(9)14-8-5-3-2-4-7(8)11(15)16/h6,13H,2-5H2
InChIKeySCJIPVYYWJGEEB-UHFFFAOYSA-N
XLogP1.45
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid
CID 114514419
10-(2-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 82274102
N-(4-chlorophenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide
CID 50768718
3-methyl-2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 656272
N-(3-methylphenyl)-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 46295691
11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 104621255
5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one
CID 104621296
11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 3613608
2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 113433916
10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 104621569
2-pyridin-3-yl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 6498209
2-methyl-3-naphthalen-1-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 870320

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
The IUPAC name of 3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one (CID 123842621) is 3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one.
What is the SMILES notation for 3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
The canonical SMILES for 3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one is [C-]#[N+]c1c[nH]n2c(=O)c3c(nc12)CCCC3.
What is the InChIKey of 3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
The InChIKey is SCJIPVYYWJGEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c1-12-9-6-13-15-10(9)14-8-5-3-2-4-7(8)11(15)16/h6,13H,2-5H2.
What are the key properties of 3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one has a molecular weight of 214.23 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one is sourced from PubChem (CID 123842621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).