1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

C14H23N3O3 — CID 72870637

IUPAC1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CC[C@@](C)(O)[C@@H](O)C2)n1
InChIInChI=1S/C14H23N3O3/c1-10-8-11(2)17(15-10)6-4-13(19)16-7-5-14(3,20)12(18)9-16/h8,12,18,20H,4-7,9H2,1-3H3/t12-,14+/m0/s1
InChIKeyQMHHZTJPZAFQBA-GXTWGEPZSA-N
MW281.36 g/mol
LogP0.23
Rot. Bonds3

About 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 72870637) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID72870637
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CC[C@@](C)(O)[C@@H](O)C2)n1
InChIInChI=1S/C14H23N3O3/c1-10-8-11(2)17(15-10)6-4-13(19)16-7-5-14(3,20)12(18)9-16/h8,12,18,20H,4-7,9H2,1-3H3/t12-,14+/m0/s1
InChIKeyQMHHZTJPZAFQBA-GXTWGEPZSA-N
XLogP0.23
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxycyclopropyl)piperidin-1-yl]propan-1-one
CID 138381261
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 54878873
3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759339
3-(3,5-dimethylpyrazol-1-yl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115775184
3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759341
2-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]acetic acid
CID 79612728
3-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 154563709
4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
CID 124995877
3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 72873518
3-(3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 134697124
4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one
CID 110108127
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2981929

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 72870637) is 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1cc(C)n(CCC(=O)N2CC[C@@](C)(O)[C@@H](O)C2)n1.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is QMHHZTJPZAFQBA-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10-8-11(2)17(15-10)6-4-13(19)16-7-5-14(3,20)12(18)9-16/h8,12,18,20H,4-7,9H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 281.36 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 72870637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).