(2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone

C23H31N3O2 — CID 121314182

IUPAC(2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1C1CCC1
InChIInChI=1S/C23H31N3O2/c1-16-11-12-19(26-14-18(13-24-26)23(2,3)28)15-25(16)22(27)21-10-5-4-9-20(21)17-7-6-8-17/h4-5,9-10,13-14,16-17,19,28H,6-8,11-12,15H2,1-3H3/t16-,19-/m1/s1
InChIKeyOAJHRIMNTVVRMW-VQIMIIECSA-N
MW381.52 g/mol
LogP4.24
Rot. Bonds4

About (2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone

(2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121314182) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121314182
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1C1CCC1
InChIInChI=1S/C23H31N3O2/c1-16-11-12-19(26-14-18(13-24-26)23(2,3)28)15-25(16)22(27)21-10-5-4-9-20(21)17-7-6-8-17/h4-5,9-10,13-14,16-17,19,28H,6-8,11-12,15H2,1-3H3/t16-,19-/m1/s1
InChIKeyOAJHRIMNTVVRMW-VQIMIIECSA-N
XLogP4.24
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione
CID 44191530
2-Methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022266
Tert-butyl 4-[cyclopropyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 73387819
2-{1-[(3R,6R)-1-{[2-(2,2-Difluoroethyl)phenyl]carbonyl}-6-methylpiperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314095
2-{1-[(3R,6R)-1-({2-[(1S)-2,2-Difluorocyclopropyl]phenyl}carbonyl)-6-methylpiperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314179
2-{1-[(3R,6R)-1-({2-[(1R)-2,2-Difluorocyclopropyl]phenyl}carbonyl)-6-methylpiperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314183
2-{1-[(3R,6R)-6-Methyl-1-({2-[(trifluoromethyl)sulfanyl]phenyl} carbonyl)piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314184
2-(1-{(3R,6R)-6-Methyl-1-[(2-propylphenyl)carbonyl]piperidin-3-yl}-1H-pyrazol-4-yl)propan-2-ol
CID 121314056
2-{1-[(3R,6R)-6-Methyl-1-{[2-(1H-pyrazol-1-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314180
2-(1-{(3R,6R)-6-Methyl-1-[(2-phenylpyridin-3-yl)carbonyl]piperidin-3-yl}-1H-pyrazol-4-yl)propan-2-ol
CID 121314181
2-{1-[(3R,6R)-6-Methyl-1-{[2-(1-methylethyl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121344805
2-(1-{(3R,6R)-1-[(2-Cyclopropylphenyl)carbonyl]-6-methylpiperidin-3-yl}-1H-pyrazol-4-yl)propan-2-ol
CID 121344807

Frequently Asked Questions

What is the IUPAC name of (2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of (2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone (CID 121314182) is (2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone is C[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1C1CCC1.
What is the InChIKey of (2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is OAJHRIMNTVVRMW-VQIMIIECSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-16-11-12-19(26-14-18(13-24-26)23(2,3)28)15-25(16)22(27)21-10-5-4-9-20(21)17-7-6-8-17/h4-5,9-10,13-14,16-17,19,28H,6-8,11-12,15H2,1-3H3/t16-,19-/m1/s1.
What are the key properties of (2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
(2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 381.52 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclobutylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121314182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).