1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one

C22H31N3O — CID 2846108

IUPAC1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one
SMILESCc1c(CN2CC3(C)CC2CC(C)(C)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H31N3O/c1-16-19(20(26)25(23(16)5)17-9-7-6-8-10-17)13-24-15-22(4)12-18(24)11-21(2,3)14-22/h6-10,18H,11-15H2,1-5H3
InChIKeyBRGUBTNMQFJKMF-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.89
Rot. Bonds3

About 1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one

1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one (PubChem CID 2846108) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one
PubChem CID2846108
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one
SMILESCc1c(CN2CC3(C)CC2CC(C)(C)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H31N3O/c1-16-19(20(26)25(23(16)5)17-9-7-6-8-10-17)13-24-15-22(4)12-18(24)11-21(2,3)14-22/h6-10,18H,11-15H2,1-5H3
InChIKeyBRGUBTNMQFJKMF-UHFFFAOYSA-N
XLogP3.89
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one (CID 2846108) is 1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one is Cc1c(CN2CC3(C)CC2CC(C)(C)C3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one?
The InChIKey is BRGUBTNMQFJKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-16-19(20(26)25(23(16)5)17-9-7-6-8-10-17)13-24-15-22(4)12-18(24)11-21(2,3)14-22/h6-10,18H,11-15H2,1-5H3.
What are the key properties of 1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one has a molecular weight of 353.51 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one is sourced from PubChem (CID 2846108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).