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

C12H19N3O3 — CID 72852870

IUPAC1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
SMILESC[C@@]1(O)CCN(C(=O)CCc2cn[nH]c2)C[C@@H]1O
InChIInChI=1S/C12H19N3O3/c1-12(18)4-5-15(8-10(12)16)11(17)3-2-9-6-13-14-7-9/h6-7,10,16,18H,2-5,8H2,1H3,(H,13,14)/t10-,12+/m0/s1
InChIKeySJBJXYWVDOKWFK-CMPLNLGQSA-N
MW253.30 g/mol
LogP-0.31
Rot. Bonds3

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

1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one (PubChem CID 72852870) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
PubChem CID72852870
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
SMILESC[C@@]1(O)CCN(C(=O)CCc2cn[nH]c2)C[C@@H]1O
InChIInChI=1S/C12H19N3O3/c1-12(18)4-5-15(8-10(12)16)11(17)3-2-9-6-13-14-7-9/h6-7,10,16,18H,2-5,8H2,1H3,(H,13,14)/t10-,12+/m0/s1
InChIKeySJBJXYWVDOKWFK-CMPLNLGQSA-N
XLogP-0.31
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one with MolForge

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Related Compounds

(3R*,4R*)-4-ethyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine-3,4-diol
CID 70739368
4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-oxazepan-6-ol
CID 70771177
{(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-[3-(1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinyl}methanol
CID 72864160
4-(hydroxymethyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-ol
CID 56746542
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56872537
N-[(3S,4S)-4-hydroxyoxan-3-yl]-3-(1H-pyrazol-4-yl)propanamide
CID 164629318
rel-(3R,4R)-4-fluoro-1-[3-(1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinol
CID 145939769
N,N-dimethyl-2-{4-[4-(1H-pyrazol-4-yl)butanoyl]-2-morpholinyl}ethanamine
CID 56861184
3-[(dimethylamino)methyl]-1-[4-(1H-pyrazol-4-yl)butanoyl]-3-piperidinol
CID 56881865
4-hydroxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine-4-carboxylic acid
CID 56865281
3-[(dimethylamino)methyl]-1-[4-(1H-pyrazol-4-yl)butanoyl]-3-pyrrolidinol
CID 56891823
{(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl}methanol
CID 70710761

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one (CID 72852870) is 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one is C[C@@]1(O)CCN(C(=O)CCc2cn[nH]c2)C[C@@H]1O.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The InChIKey is SJBJXYWVDOKWFK-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(18)4-5-15(8-10(12)16)11(17)3-2-9-6-13-14-7-9/h6-7,10,16,18H,2-5,8H2,1H3,(H,13,14)/t10-,12+/m0/s1.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one has a molecular weight of 253.30 g/mol, XLogP of -0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 72852870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).