4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one

C12H19N3O — CID 130200899

IUPAC4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one
SMILESCN(C)C1(c2ccn(C)n2)CCC(=O)CC1
InChIInChI=1S/C12H19N3O/c1-14(2)12(7-4-10(16)5-8-12)11-6-9-15(3)13-11/h6,9H,4-5,7-8H2,1-3H3
InChIKeyXQMYRHKNNWRZEC-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.32
Rot. Bonds2

About 4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one

4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one (PubChem CID 130200899) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one
PubChem CID130200899
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one
SMILESCN(C)C1(c2ccn(C)n2)CCC(=O)CC1
InChIInChI=1S/C12H19N3O/c1-14(2)12(7-4-10(16)5-8-12)11-6-9-15(3)13-11/h6,9H,4-5,7-8H2,1-3H3
InChIKeyXQMYRHKNNWRZEC-UHFFFAOYSA-N
XLogP1.32
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one?
The IUPAC name of 4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one (CID 130200899) is 4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one?
The canonical SMILES for 4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one is CN(C)C1(c2ccn(C)n2)CCC(=O)CC1.
What is the InChIKey of 4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one?
The InChIKey is XQMYRHKNNWRZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-14(2)12(7-4-10(16)5-8-12)11-6-9-15(3)13-11/h6,9H,4-5,7-8H2,1-3H3.
What are the key properties of 4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one?
4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one has a molecular weight of 221.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-4-(1-methylpyrazol-3-yl)cyclohexan-1-one is sourced from PubChem (CID 130200899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).