2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one

C20H33N3O — CID 155740508

IUPAC2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one
SMILESCc1cnn(C2CCN(CC3CCC(C(=O)C(C)C)CC3)CC2)c1
InChIInChI=1S/C20H33N3O/c1-15(2)20(24)18-6-4-17(5-7-18)14-22-10-8-19(9-11-22)23-13-16(3)12-21-23/h12-13,15,17-19H,4-11,14H2,1-3H3
InChIKeyHYLNWDFSSYGURP-UHFFFAOYSA-N
MW331.50 g/mol
LogP3.86
Rot. Bonds5

About 2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one

2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one (PubChem CID 155740508) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is 2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one
PubChem CID155740508
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one
SMILESCc1cnn(C2CCN(CC3CCC(C(=O)C(C)C)CC3)CC2)c1
InChIInChI=1S/C20H33N3O/c1-15(2)20(24)18-6-4-17(5-7-18)14-22-10-8-19(9-11-22)23-13-16(3)12-21-23/h12-13,15,17-19H,4-11,14H2,1-3H3
InChIKeyHYLNWDFSSYGURP-UHFFFAOYSA-N
XLogP3.86
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one (CID 155740508) is 2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one is Cc1cnn(C2CCN(CC3CCC(C(=O)C(C)C)CC3)CC2)c1.
What is the InChIKey of 2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one?
The InChIKey is HYLNWDFSSYGURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O/c1-15(2)20(24)18-6-4-17(5-7-18)14-22-10-8-19(9-11-22)23-13-16(3)12-21-23/h12-13,15,17-19H,4-11,14H2,1-3H3.
What are the key properties of 2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one?
2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one has a molecular weight of 331.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one is sourced from PubChem (CID 155740508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).