1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one

C17H20ClN3O — CID 58150484

IUPAC1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one
SMILESCCC(=O)Cn1nc(-c2ccc(Cl)cc2)c2c1CCNCC2
InChIInChI=1S/C17H20ClN3O/c1-2-14(22)11-21-16-8-10-19-9-7-15(16)17(20-21)12-3-5-13(18)6-4-12/h3-6,19H,2,7-11H2,1H3
InChIKeyKKQCZJFCZSTEFJ-UHFFFAOYSA-N
MW317.82 g/mol
LogP2.87
Rot. Bonds4

About 1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one

1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one (PubChem CID 58150484) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one
PubChem CID58150484
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one
SMILESCCC(=O)Cn1nc(-c2ccc(Cl)cc2)c2c1CCNCC2
InChIInChI=1S/C17H20ClN3O/c1-2-14(22)11-21-16-8-10-19-9-7-15(16)17(20-21)12-3-5-13(18)6-4-12/h3-6,19H,2,7-11H2,1H3
InChIKeyKKQCZJFCZSTEFJ-UHFFFAOYSA-N
XLogP2.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one?
The IUPAC name of 1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one (CID 58150484) is 1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one is CCC(=O)Cn1nc(-c2ccc(Cl)cc2)c2c1CCNCC2.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one?
The InChIKey is KKQCZJFCZSTEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-2-14(22)11-21-16-8-10-19-9-7-15(16)17(20-21)12-3-5-13(18)6-4-12/h3-6,19H,2,7-11H2,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one?
1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one has a molecular weight of 317.82 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one is sourced from PubChem (CID 58150484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).