[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone

C22H31N3O2 — CID 70767184

IUPAC[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
SMILESCc1cnn(CC2CCN(C(=O)c3cccc(CCC(C)(C)O)c3)CC2)c1
InChIInChI=1S/C22H31N3O2/c1-17-14-23-25(15-17)16-19-8-11-24(12-9-19)21(26)20-6-4-5-18(13-20)7-10-22(2,3)27/h4-6,13-15,19,27H,7-12,16H2,1-3H3
InChIKeyJMWWSAIKYQSIAX-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.45
Rot. Bonds6

About [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone

[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone (PubChem CID 70767184) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
PubChem CID70767184
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
SMILESCc1cnn(CC2CCN(C(=O)c3cccc(CCC(C)(C)O)c3)CC2)c1
InChIInChI=1S/C22H31N3O2/c1-17-14-23-25(15-17)16-19-8-11-24(12-9-19)21(26)20-6-4-5-18(13-20)7-10-22(2,3)27/h4-6,13-15,19,27H,7-12,16H2,1-3H3
InChIKeyJMWWSAIKYQSIAX-UHFFFAOYSA-N
XLogP3.45
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-hydroxyethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70783319
cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 70726280
[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 70770536
[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone
CID 95867172
[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70743047
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 133127432
[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 72871834
8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 70745959
[(3R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 95891625
[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone
CID 70772785
1-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 118771293
[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70727381

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone (CID 70767184) is [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone is Cc1cnn(CC2CCN(C(=O)c3cccc(CCC(C)(C)O)c3)CC2)c1.
What is the InChIKey of [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is JMWWSAIKYQSIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-17-14-23-25(15-17)16-19-8-11-24(12-9-19)21(26)20-6-4-5-18(13-20)7-10-22(2,3)27/h4-6,13-15,19,27H,7-12,16H2,1-3H3.
What are the key properties of [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone?
[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 369.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 70767184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).