4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile

C12H12N4O — CID 78428030

IUPAC4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESCn1c2c(c(=O)n3ncc(C#N)c13)CCCC2
InChIInChI=1S/C12H12N4O/c1-15-10-5-3-2-4-9(10)12(17)16-11(15)8(6-13)7-14-16/h7H,2-5H2,1H3
InChIKeyPVQHQUAAMKBZQQ-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.78
Rot. Bonds

About 4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile

4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile (PubChem CID 78428030) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
PubChem CID78428030
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESCn1c2c(c(=O)n3ncc(C#N)c13)CCCC2
InChIInChI=1S/C12H12N4O/c1-15-10-5-3-2-4-9(10)12(17)16-11(15)8(6-13)7-14-16/h7H,2-5H2,1H3
InChIKeyPVQHQUAAMKBZQQ-UHFFFAOYSA-N
XLogP0.78
TPSA63.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile?
The IUPAC name of 4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile (CID 78428030) is 4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile.
What is the SMILES notation for 4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile?
The canonical SMILES for 4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile is Cn1c2c(c(=O)n3ncc(C#N)c13)CCCC2.
What is the InChIKey of 4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile?
The InChIKey is PVQHQUAAMKBZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-15-10-5-3-2-4-9(10)12(17)16-11(15)8(6-13)7-14-16/h7H,2-5H2,1H3.
What are the key properties of 4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile?
4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile is sourced from PubChem (CID 78428030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).