1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one

C21H28N4O — CID 69182925

IUPAC1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one
SMILESCC(C)CC1CCc2cn(-c3ccc(N4CCCC4=O)cc3)nc2CN1
InChIInChI=1S/C21H28N4O/c1-15(2)12-17-6-5-16-14-25(23-20(16)13-22-17)19-9-7-18(8-10-19)24-11-3-4-21(24)26/h7-10,14-15,17,22H,3-6,11-13H2,1-2H3
InChIKeyMUAYTAWODMJMKP-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.45
Rot. Bonds4

About 1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one

1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one (PubChem CID 69182925) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one
PubChem CID69182925
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one
SMILESCC(C)CC1CCc2cn(-c3ccc(N4CCCC4=O)cc3)nc2CN1
InChIInChI=1S/C21H28N4O/c1-15(2)12-17-6-5-16-14-25(23-20(16)13-22-17)19-9-7-18(8-10-19)24-11-3-4-21(24)26/h7-10,14-15,17,22H,3-6,11-13H2,1-2H3
InChIKeyMUAYTAWODMJMKP-UHFFFAOYSA-N
XLogP3.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-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-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one (CID 69182925) is 1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one is CC(C)CC1CCc2cn(-c3ccc(N4CCCC4=O)cc3)nc2CN1.
What is the InChIKey of 1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one?
The InChIKey is MUAYTAWODMJMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-15(2)12-17-6-5-16-14-25(23-20(16)13-22-17)19-9-7-18(8-10-19)24-11-3-4-21(24)26/h7-10,14-15,17,22H,3-6,11-13H2,1-2H3.
What are the key properties of 1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one?
1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one has a molecular weight of 352.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-c]azepin-2-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 69182925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).