1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one

C24H36N4O — CID 119110847

IUPAC1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one
SMILESCc1c(CNCC2(N3CCCCC3)CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H36N4O/c1-20-22(23(29)28(26(20)2)21-12-6-3-7-13-21)18-25-19-24(14-8-4-9-15-24)27-16-10-5-11-17-27/h3,6-7,12-13,25H,4-5,8-11,14-19H2,1-2H3
InChIKeyNOMPKAFXCOMQLR-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.76
Rot. Bonds6

About 1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one

1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one (PubChem CID 119110847) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one
PubChem CID119110847
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC Name1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one
SMILESCc1c(CNCC2(N3CCCCC3)CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H36N4O/c1-20-22(23(29)28(26(20)2)21-12-6-3-7-13-21)18-25-19-24(14-8-4-9-15-24)27-16-10-5-11-17-27/h3,6-7,12-13,25H,4-5,8-11,14-19H2,1-2H3
InChIKeyNOMPKAFXCOMQLR-UHFFFAOYSA-N
XLogP3.76
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one (CID 119110847) is 1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one is Cc1c(CNCC2(N3CCCCC3)CCCCC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one?
The InChIKey is NOMPKAFXCOMQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O/c1-20-22(23(29)28(26(20)2)21-12-6-3-7-13-21)18-25-19-24(14-8-4-9-15-24)27-16-10-5-11-17-27/h3,6-7,12-13,25H,4-5,8-11,14-19H2,1-2H3.
What are the key properties of 1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one has a molecular weight of 396.58 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-[[(1-piperidin-1-ylcyclohexyl)methylamino]methyl]pyrazol-3-one is sourced from PubChem (CID 119110847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).