1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one

C18H29N3O — CID 95740921

IUPAC1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one
SMILESC=CCn1nc(C)c(CCC(=O)N2C[C@H](C)C[C@@H](C)C2)c1C
InChIInChI=1S/C18H29N3O/c1-6-9-21-16(5)17(15(4)19-21)7-8-18(22)20-11-13(2)10-14(3)12-20/h6,13-14H,1,7-12H2,2-5H3/t13-,14-/m1/s1
InChIKeyXVPLOHUDYAENSW-ZIAGYGMSSA-N
MW303.45 g/mol
LogP3.12
Rot. Bonds5

About 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one

1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one (PubChem CID 95740921) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one
PubChem CID95740921
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one
SMILESC=CCn1nc(C)c(CCC(=O)N2C[C@H](C)C[C@@H](C)C2)c1C
InChIInChI=1S/C18H29N3O/c1-6-9-21-16(5)17(15(4)19-21)7-8-18(22)20-11-13(2)10-14(3)12-20/h6,13-14H,1,7-12H2,2-5H3/t13-,14-/m1/s1
InChIKeyXVPLOHUDYAENSW-ZIAGYGMSSA-N
XLogP3.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one
CID 95740924
3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 91956755
1-(3,5-dimethylpiperidin-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 51265492
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 39891722
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[5,7-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 126417241
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one
CID 119402581
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 134010213
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pentane-1,5-dione
CID 896367
1-(4-cyclopentylpiperazin-1-yl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 134020714
5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid
CID 122117884
1-(4-hydroxypiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 43416095
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124687726

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one (CID 95740921) is 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one is C=CCn1nc(C)c(CCC(=O)N2C[C@H](C)C[C@@H](C)C2)c1C.
What is the InChIKey of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one?
The InChIKey is XVPLOHUDYAENSW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H29N3O/c1-6-9-21-16(5)17(15(4)19-21)7-8-18(22)20-11-13(2)10-14(3)12-20/h6,13-14H,1,7-12H2,2-5H3/t13-,14-/m1/s1.
What are the key properties of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one?
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one has a molecular weight of 303.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 95740921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).