2-(4-Chloro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo[4,3-c]quinolin-3-one

C16H14ClN3O — CID 128064

IUPAC2-(4-chlorophenyl)-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]quinolin-3-one
SMILESC1CCC2=NC=C3C(=C2C1)NN(C3=O)C4=CC=C(C=C4)Cl
InChIInChI=1S/C16H14ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h5-9,19H,1-4H2
InChIKeyNZEIZTTWQRQFFV-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.70
Rot. Bonds1

About 2-(4-Chloro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo[4,3-c]quinolin-3-one

2-(4-Chloro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo[4,3-c]quinolin-3-one (PubChem CID 128064) has the molecular formula C16H14ClN3O and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

Compound Name2-(4-Chloro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo[4,3-c]quinolin-3-one
PubChem CID128064
Molecular FormulaC16H14ClN3O
Molecular Weight299.75 g/mol
Exact Mass299.08
IUPAC Name2-(4-chlorophenyl)-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]quinolin-3-one
SMILESC1CCC2=NC=C3C(=C2C1)NN(C3=O)C4=CC=C(C=C4)Cl
InChIInChI=1S/C16H14ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h5-9,19H,1-4H2
InChIKeyNZEIZTTWQRQFFV-UHFFFAOYSA-N
XLogP3.70
TPSA45.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity410

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-Chloro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo[4,3-c]quinolin-3-one?
The IUPAC name of 2-(4-Chloro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo[4,3-c]quinolin-3-one (CID 128064) is 2-(4-chlorophenyl)-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]quinolin-3-one.
What is the SMILES notation for 2-(4-Chloro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo[4,3-c]quinolin-3-one?
The canonical SMILES for 2-(4-Chloro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo[4,3-c]quinolin-3-one is C1CCC2=NC=C3C(=C2C1)NN(C3=O)C4=CC=C(C=C4)Cl.
What is the InChIKey of 2-(4-Chloro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo[4,3-c]quinolin-3-one?
The InChIKey is NZEIZTTWQRQFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h5-9,19H,1-4H2.
What are the key properties of 2-(4-Chloro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo[4,3-c]quinolin-3-one?
2-(4-Chloro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 299.75 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-Chloro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 128064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).