[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone

C23H33N3O — CID 95426769

IUPAC[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
SMILESCc1ccccc1CC[C@H]1CCCN(C(=O)c2cc(CC(C)C)nn2C)C1
InChIInChI=1S/C23H33N3O/c1-17(2)14-21-15-22(25(4)24-21)23(27)26-13-7-9-19(16-26)11-12-20-10-6-5-8-18(20)3/h5-6,8,10,15,17,19H,7,9,11-14,16H2,1-4H3/t19-/m1/s1
InChIKeyHMKQVIZIYXAKPC-LJQANCHMSA-N
MW367.54 g/mol
LogP4.41
Rot. Bonds6

About [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone

[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone (PubChem CID 95426769) has the molecular formula C23H33N3O and a molecular weight of 367.54 g/mol. Its IUPAC name is [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
PubChem CID95426769
Molecular FormulaC23H33N3O
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC Name[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
SMILESCc1ccccc1CC[C@H]1CCCN(C(=O)c2cc(CC(C)C)nn2C)C1
InChIInChI=1S/C23H33N3O/c1-17(2)14-21-15-22(25(4)24-21)23(27)26-13-7-9-19(16-26)11-12-20-10-6-5-8-18(20)3/h5-6,8,10,15,17,19H,7,9,11-14,16H2,1-4H3/t19-/m1/s1
InChIKeyHMKQVIZIYXAKPC-LJQANCHMSA-N
XLogP4.41
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 42361597
[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone
CID 56860981
(3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 95555458
[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 26407024
1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 25386216
2-cyclopropyl-1-[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]ethanone
CID 26390637
[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 29028808
1-[5-[3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 45220879
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 166622260
(2,5-difluorophenyl)-[1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]methanone
CID 24790323
1-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 70767251
(1-methylcyclopropyl)-[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 25458378

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone?
The IUPAC name of [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone (CID 95426769) is [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone is Cc1ccccc1CC[C@H]1CCCN(C(=O)c2cc(CC(C)C)nn2C)C1.
What is the InChIKey of [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone?
The InChIKey is HMKQVIZIYXAKPC-LJQANCHMSA-N. The full InChI is InChI=1S/C23H33N3O/c1-17(2)14-21-15-22(25(4)24-21)23(27)26-13-7-9-19(16-26)11-12-20-10-6-5-8-18(20)3/h5-6,8,10,15,17,19H,7,9,11-14,16H2,1-4H3/t19-/m1/s1.
What are the key properties of [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone?
[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone has a molecular weight of 367.54 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 95426769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).