2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol

C20H25N3O — CID 45181117

IUPAC2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(CN2CCCC(c3ccn[nH]3)C2)cc1
InChIInChI=1S/C20H25N3O/c1-20(2,24)11-9-16-5-7-17(8-6-16)14-23-13-3-4-18(15-23)19-10-12-21-22-19/h5-8,10,12,18,24H,3-4,13-15H2,1-2H3,(H,21,22)
InChIKeyOBMKTUALGYSVBI-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.91
Rot. Bonds3

About 2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol

2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol (PubChem CID 45181117) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol
PubChem CID45181117
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(CN2CCCC(c3ccn[nH]3)C2)cc1
InChIInChI=1S/C20H25N3O/c1-20(2,24)11-9-16-5-7-17(8-6-16)14-23-13-3-4-18(15-23)19-10-12-21-22-19/h5-8,10,12,18,24H,3-4,13-15H2,1-2H3,(H,21,22)
InChIKeyOBMKTUALGYSVBI-UHFFFAOYSA-N
XLogP2.91
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol with MolForge

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 45200707
2-tert-butyl-5-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 71892441
(3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 125016849
1-[(2-methylpyrazol-3-yl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 134696298
6-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]quinoline
CID 124568885
2-methyl-5-[[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine
CID 124963845
(3S)-1-tert-butyl-3-(1H-pyrazol-5-yl)piperidine
CID 176612652
(3S)-1-[(2,6-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 124568925
(3S)-1-[2-(4-fluorophenyl)ethyl]-3-(1H-pyrazol-5-yl)piperidine
CID 95845269
N,N-dimethyl-5-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidin-2-amine
CID 110096277
1-[(5-bromofuran-2-yl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 122139250
5-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine
CID 127247070

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol (CID 45181117) is 2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol is CC(C)(O)C#Cc1ccc(CN2CCCC(c3ccn[nH]3)C2)cc1.
What is the InChIKey of 2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol?
The InChIKey is OBMKTUALGYSVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-20(2,24)11-9-16-5-7-17(8-6-16)14-23-13-3-4-18(15-23)19-10-12-21-22-19/h5-8,10,12,18,24H,3-4,13-15H2,1-2H3,(H,21,22).
What are the key properties of 2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol?
2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol has a molecular weight of 323.44 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol is sourced from PubChem (CID 45181117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).