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

C19H31N3O3 — CID 70754785

IUPAC3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)c1C
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)15(3)20-21-17/h13,16,24H,4-12H2,1-3H3,(H,20,21)/t13-,19+/m1/s1
InChIKeyZHDQRSKVKPJGKK-YJYMSZOUSA-N
MW349.48 g/mol
LogP1.99
Rot. Bonds4

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

3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one (PubChem CID 70754785) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
PubChem CID70754785
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)c1C
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)15(3)20-21-17/h13,16,24H,4-12H2,1-3H3,(H,20,21)/t13-,19+/m1/s1
InChIKeyZHDQRSKVKPJGKK-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
(1R*,3S*)-7-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
CID 70758097
(3R*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72843767
8-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1-oxa-8-azaspiro[4.5]decane
CID 56872090
(3R*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(4-morpholinyl)-3-piperidinol
CID 56866500
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(3-hydroxy-4-morpholin-4-ylpiperidin-1-yl)propan-1-one
CID 76434528
9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
CID 135093787
4-(1-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-piperidinyl}ethyl)morpholine
CID 56893074
[(3R*,5R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
CID 70712891
1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-(3-methoxypropyl)piperidine
CID 70741068
(1R*,3S*)-7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
CID 70755744
1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-(3-methoxypropyl)piperidine
CID 70775534

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one (CID 70754785) is 3-(4,5-dimethyl-1H-pyrazol-3-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-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one is Cc1[nH]nc(CCC(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)c1C.
What is the InChIKey of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one?
The InChIKey is ZHDQRSKVKPJGKK-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)15(3)20-21-17/h13,16,24H,4-12H2,1-3H3,(H,20,21)/t13-,19+/m1/s1.
What are the key properties of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one?
3-(4,5-dimethyl-1H-pyrazol-3-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-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70754785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).