2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one

C17H17N3O — CID 819041

IUPAC2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
SMILESCc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCCC4)cc1
InChIInChI=1S/C17H17N3O/c1-11-6-8-12(9-7-11)15-10-16-18-14-5-3-2-4-13(14)17(21)20(16)19-15/h6-10,19H,2-5H2,1H3
InChIKeyCNYNFUIRBROHOU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.88
Rot. Bonds1

About 2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one

2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one (PubChem CID 819041) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
PubChem CID819041
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
SMILESCc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCCC4)cc1
InChIInChI=1S/C17H17N3O/c1-11-6-8-12(9-7-11)15-10-16-18-14-5-3-2-4-13(14)17(21)20(16)19-15/h6-10,19H,2-5H2,1H3
InChIKeyCNYNFUIRBROHOU-UHFFFAOYSA-N
XLogP2.88
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
The IUPAC name of 2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one (CID 819041) is 2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one.
What is the SMILES notation for 2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
The canonical SMILES for 2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one is Cc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCCC4)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
The InChIKey is CNYNFUIRBROHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-11-6-8-12(9-7-11)15-10-16-18-14-5-3-2-4-13(14)17(21)20(16)19-15/h6-10,19H,2-5H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one has a molecular weight of 279.34 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one is sourced from PubChem (CID 819041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).