3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one

C19H31N3O3 — CID 72843767

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CC[C@@](O)(C2CCOCC2)[C@H](C)C1
InChIInChI=1S/C19H31N3O3/c1-13-12-22(9-8-19(13,24)16-6-10-25-11-7-16)18(23)5-4-17-14(2)20-21-15(17)3/h13,16,24H,4-12H2,1-3H3,(H,20,21)/t13-,19+/m1/s1
InChIKeyCTZLOAXIGNJLQW-YJYMSZOUSA-N
MW349.48 g/mol
LogP1.99
Rot. Bonds4

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one (PubChem CID 72843767) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
PubChem CID72843767
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CC[C@@](O)(C2CCOCC2)[C@H](C)C1
InChIInChI=1S/C19H31N3O3/c1-13-12-22(9-8-19(13,24)16-6-10-25-11-7-16)18(23)5-4-17-14(2)20-21-15(17)3/h13,16,24H,4-12H2,1-3H3,(H,20,21)/t13-,19+/m1/s1
InChIKeyCTZLOAXIGNJLQW-YJYMSZOUSA-N
XLogP1.99
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 118740051
1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72847481
(3R*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol
CID 70754785
{(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-3-yl}methanol
CID 70776655
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 109903206
(3S)-4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-ethylmorpholine
CID 70710394
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(2-methoxyethoxy)-7-azaspiro[3.5]nonan-7-yl]propan-1-one
CID 132334655
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-ethyl-4-hydroxypyrrolidin-1-yl)butan-1-one
CID 146085397
{4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-morpholinyl}acetic acid
CID 56883277
(2R*,6S*)-4-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinyl}-2,6-dimethylmorpholine
CID 56885578
[(3R*,5R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
CID 70712891
{(3R*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol
CID 70716076

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one (CID 72843767) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1CC[C@@](O)(C2CCOCC2)[C@H](C)C1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one?
The InChIKey is CTZLOAXIGNJLQW-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-13-12-22(9-8-19(13,24)16-6-10-25-11-7-16)18(23)5-4-17-14(2)20-21-15(17)3/h13,16,24H,4-12H2,1-3H3,(H,20,21)/t13-,19+/m1/s1.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one has a molecular weight of 349.48 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 72843767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).