1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one

C17H24N4O — CID 78054557

IUPAC1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one
SMILESCN1CC(C2CC3C(CN2)NNC3c2ccccc2)CC1=O
InChIInChI=1S/C17H24N4O/c1-21-10-12(7-16(21)22)14-8-13-15(9-18-14)19-20-17(13)11-5-3-2-4-6-11/h2-6,12-15,17-20H,7-10H2,1H3
InChIKeyCLFPSFJZHQQLDP-UHFFFAOYSA-N
MW300.41 g/mol
LogP0.66
Rot. Bonds2

About 1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one

1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one (PubChem CID 78054557) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one
PubChem CID78054557
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one
SMILESCN1CC(C2CC3C(CN2)NNC3c2ccccc2)CC1=O
InChIInChI=1S/C17H24N4O/c1-21-10-12(7-16(21)22)14-8-13-15(9-18-14)19-20-17(13)11-5-3-2-4-6-11/h2-6,12-15,17-20H,7-10H2,1H3
InChIKeyCLFPSFJZHQQLDP-UHFFFAOYSA-N
XLogP0.66
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one?
The IUPAC name of 1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one (CID 78054557) is 1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one?
The canonical SMILES for 1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one is CN1CC(C2CC3C(CN2)NNC3c2ccccc2)CC1=O.
What is the InChIKey of 1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one?
The InChIKey is CLFPSFJZHQQLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-21-10-12(7-16(21)22)14-8-13-15(9-18-14)19-20-17(13)11-5-3-2-4-6-11/h2-6,12-15,17-20H,7-10H2,1H3.
What are the key properties of 1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one?
1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one has a molecular weight of 300.41 g/mol, XLogP of 0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 78054557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).