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

C17H25N5O — CID 78054678

IUPAC1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)piperazin-2-one
SMILESCN1CCN(C2CC3C(CN2)NNC3c2ccccc2)CC1=O
InChIInChI=1S/C17H25N5O/c1-21-7-8-22(11-16(21)23)15-9-13-14(10-18-15)19-20-17(13)12-5-3-2-4-6-12/h2-6,13-15,17-20H,7-11H2,1H3
InChIKeyBGNCJRLMWOVKHH-UHFFFAOYSA-N
MW315.42 g/mol
LogP-0.09
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)piperazin-2-one

1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)piperazin-2-one (PubChem CID 78054678) has the molecular formula C17H25N5O and a molecular weight of 315.42 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)piperazin-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)piperazin-2-one
PubChem CID78054678
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)piperazin-2-one
SMILESCN1CCN(C2CC3C(CN2)NNC3c2ccccc2)CC1=O
InChIInChI=1S/C17H25N5O/c1-21-7-8-22(11-16(21)23)15-9-13-14(10-18-15)19-20-17(13)12-5-3-2-4-6-12/h2-6,13-15,17-20H,7-11H2,1H3
InChIKeyBGNCJRLMWOVKHH-UHFFFAOYSA-N
XLogP-0.09
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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)piperazin-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)piperazin-2-one (CID 78054678) is 1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)piperazin-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)piperazin-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)piperazin-2-one is CN1CCN(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)piperazin-2-one?
The InChIKey is BGNCJRLMWOVKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-21-7-8-22(11-16(21)23)15-9-13-14(10-18-15)19-20-17(13)12-5-3-2-4-6-12/h2-6,13-15,17-20H,7-11H2,1H3.
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)piperazin-2-one?
1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)piperazin-2-one has a molecular weight of 315.42 g/mol, XLogP of -0.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 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)piperazin-2-one is sourced from PubChem (CID 78054678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).