3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one

C16H14ClN3O — CID 650677

IUPAC3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2c(nc3c(-c4ccc(Cl)cc4)c[nH]n13)CCCC2
InChIInChI=1S/C16H14ClN3O/c17-11-7-5-10(6-8-11)13-9-18-20-15(13)19-14-4-2-1-3-12(14)16(20)21/h5-9,18H,1-4H2
InChIKeyOHTYZWYATRFQFY-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.22
Rot. Bonds1

About 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one

3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one (PubChem CID 650677) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
PubChem CID650677
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
SMILESO=c1c2c(nc3c(-c4ccc(Cl)cc4)c[nH]n13)CCCC2
InChIInChI=1S/C16H14ClN3O/c17-11-7-5-10(6-8-11)13-9-18-20-15(13)19-14-4-2-1-3-12(14)16(20)21/h5-9,18H,1-4H2
InChIKeyOHTYZWYATRFQFY-UHFFFAOYSA-N
XLogP3.22
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
The IUPAC name of 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one (CID 650677) is 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
The canonical SMILES for 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one is O=c1c2c(nc3c(-c4ccc(Cl)cc4)c[nH]n13)CCCC2.
What is the InChIKey of 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
The InChIKey is OHTYZWYATRFQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-11-7-5-10(6-8-11)13-9-18-20-15(13)19-14-4-2-1-3-12(14)16(20)21/h5-9,18H,1-4H2.
What are the key properties of 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one?
3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one has a molecular weight of 299.76 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one is sourced from PubChem (CID 650677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).