3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one

C18H21F3N2O4 — CID 2212930

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one
SMILESCC(C)CC1=C[C@](O)(C(F)(F)F)N(C(=O)CCc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C18H21F3N2O4/c1-11(2)7-13-9-17(25,18(19,20)21)23(22-13)16(24)6-4-12-3-5-14-15(8-12)27-10-26-14/h3,5,8-9,11,22,25H,4,6-7,10H2,1-2H3/t17-/m0/s1
InChIKeyUOEJJNHQSQZIJW-KRWDZBQOSA-N
MW386.37 g/mol
LogP2.88
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one (PubChem CID 2212930) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one
PubChem CID2212930
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one
SMILESCC(C)CC1=C[C@](O)(C(F)(F)F)N(C(=O)CCc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C18H21F3N2O4/c1-11(2)7-13-9-17(25,18(19,20)21)23(22-13)16(24)6-4-12-3-5-14-15(8-12)27-10-26-14/h3,5,8-9,11,22,25H,4,6-7,10H2,1-2H3/t17-/m0/s1
InChIKeyUOEJJNHQSQZIJW-KRWDZBQOSA-N
XLogP2.88
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 3157876
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 91778161
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one
CID 112536589
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-methylbutylsulfanyl)acetamide
CID 86836449
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one (CID 2212930) is 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one is CC(C)CC1=C[C@](O)(C(F)(F)F)N(C(=O)CCc2ccc3c(c2)OCO3)N1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one?
The InChIKey is UOEJJNHQSQZIJW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21F3N2O4/c1-11(2)7-13-9-17(25,18(19,20)21)23(22-13)16(24)6-4-12-3-5-14-15(8-12)27-10-26-14/h3,5,8-9,11,22,25H,4,6-7,10H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one has a molecular weight of 386.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one is sourced from PubChem (CID 2212930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).