3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one

C26H38N4O — CID 110261928

IUPAC3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one
SMILESCc1ccccc1-n1nc(C)c(CN2CCC(C3(C)CCCCN(C)C3=O)CC2)c1C
InChIInChI=1S/C26H38N4O/c1-19-10-6-7-11-24(19)30-21(3)23(20(2)27-30)18-29-16-12-22(13-17-29)26(4)14-8-9-15-28(5)25(26)31/h6-7,10-11,22H,8-9,12-18H2,1-5H3
InChIKeyPSJYNJCFGSXIHL-UHFFFAOYSA-N
MW422.62 g/mol
LogP4.66
Rot. Bonds4

About 3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one

3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one (PubChem CID 110261928) has the molecular formula C26H38N4O and a molecular weight of 422.62 g/mol. Its IUPAC name is 3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one.

Molecular Properties

Compound Name3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one
PubChem CID110261928
Molecular FormulaC26H38N4O
Molecular Weight422.62 g/mol
Exact Mass422.30
IUPAC Name3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one
SMILESCc1ccccc1-n1nc(C)c(CN2CCC(C3(C)CCCCN(C)C3=O)CC2)c1C
InChIInChI=1S/C26H38N4O/c1-19-10-6-7-11-24(19)30-21(3)23(20(2)27-30)18-29-16-12-22(13-17-29)26(4)14-8-9-15-28(5)25(26)31/h6-7,10-11,22H,8-9,12-18H2,1-5H3
InChIKeyPSJYNJCFGSXIHL-UHFFFAOYSA-N
XLogP4.66
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one?
The IUPAC name of 3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one (CID 110261928) is 3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one.
What is the SMILES notation for 3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one?
The canonical SMILES for 3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one is Cc1ccccc1-n1nc(C)c(CN2CCC(C3(C)CCCCN(C)C3=O)CC2)c1C.
What is the InChIKey of 3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one?
The InChIKey is PSJYNJCFGSXIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O/c1-19-10-6-7-11-24(19)30-21(3)23(20(2)27-30)18-29-16-12-22(13-17-29)26(4)14-8-9-15-28(5)25(26)31/h6-7,10-11,22H,8-9,12-18H2,1-5H3.
What are the key properties of 3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one?
3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one has a molecular weight of 422.62 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one is sourced from PubChem (CID 110261928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).