1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one

C18H31N3O2 — CID 126808920

IUPAC1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one
SMILESCCn1cc(C2CCN(C(=O)CC(O)CC(C)(C)C)CC2)cn1
InChIInChI=1S/C18H31N3O2/c1-5-21-13-15(12-19-21)14-6-8-20(9-7-14)17(23)10-16(22)11-18(2,3)4/h12-14,16,22H,5-11H2,1-4H3
InChIKeyAQBGKQICDZPXMK-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.80
Rot. Bonds5

About 1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one

1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one (PubChem CID 126808920) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one
PubChem CID126808920
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one
SMILESCCn1cc(C2CCN(C(=O)CC(O)CC(C)(C)C)CC2)cn1
InChIInChI=1S/C18H31N3O2/c1-5-21-13-15(12-19-21)14-6-8-20(9-7-14)17(23)10-16(22)11-18(2,3)4/h12-14,16,22H,5-11H2,1-4H3
InChIKeyAQBGKQICDZPXMK-UHFFFAOYSA-N
XLogP2.80
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-ol
CID 70725058
(3R*,4R*)-4-ethyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine-3,4-diol
CID 70739368
(3R*,4R*)-3-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72845002
[2-(1-Methylpyrazol-4-yl)cyclopropyl]-(4-prop-2-enoxypiperidin-1-yl)methanone
CID 71931424
(1R*,3S*)-3-ethoxy-7-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-7-azaspiro[3.5]nonan-1-ol
CID 72875131
(1R*,3S*)-7-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 72920058
2,2-Difluoro-2-(1-hydroxycyclobutyl)-1-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 109899810
1-[4-(1-Ethylpyrazol-4-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone
CID 109899813
[1-(Difluoromethyl)cyclopentyl]-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]methanone
CID 132358998
3-Ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid
CID 146402272
3-Methoxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one
CID 155207497
3-Hydroxy-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one
CID 155207560

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one?
The IUPAC name of 1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one (CID 126808920) is 1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one.
What is the SMILES notation for 1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one?
The canonical SMILES for 1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one is CCn1cc(C2CCN(C(=O)CC(O)CC(C)(C)C)CC2)cn1.
What is the InChIKey of 1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one?
The InChIKey is AQBGKQICDZPXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-5-21-13-15(12-19-21)14-6-8-20(9-7-14)17(23)10-16(22)11-18(2,3)4/h12-14,16,22H,5-11H2,1-4H3.
What are the key properties of 1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one?
1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one has a molecular weight of 321.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one is sourced from PubChem (CID 126808920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).