3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

C16H17F3N2O4 — CID 3157876

IUPAC3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCCC1=NN(C(=O)CCc2ccc3c(c2)OCO3)C(O)(C(F)(F)F)C1
InChIInChI=1S/C16H17F3N2O4/c1-2-11-8-15(23,16(17,18)19)21(20-11)14(22)6-4-10-3-5-12-13(7-10)25-9-24-12/h3,5,7,23H,2,4,6,8-9H2,1H3
InChIKeyMOMQEOJTYQKCKA-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.60
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (PubChem CID 3157876) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
PubChem CID3157876
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCCC1=NN(C(=O)CCc2ccc3c(c2)OCO3)C(O)(C(F)(F)F)C1
InChIInChI=1S/C16H17F3N2O4/c1-2-11-8-15(23,16(17,18)19)21(20-11)14(22)6-4-10-3-5-12-13(7-10)25-9-24-12/h3,5,7,23H,2,4,6,8-9H2,1H3
InChIKeyMOMQEOJTYQKCKA-UHFFFAOYSA-N
XLogP2.60
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]propan-1-one
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1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 126062964
1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 3123679
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CID 91778161
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
3-(1,3-benzodioxol-5-yl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide
CID 62520472
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 110419876
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (CID 3157876) is 3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is CCC1=NN(C(=O)CCc2ccc3c(c2)OCO3)C(O)(C(F)(F)F)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The InChIKey is MOMQEOJTYQKCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-2-11-8-15(23,16(17,18)19)21(20-11)14(22)6-4-10-3-5-12-13(7-10)25-9-24-12/h3,5,7,23H,2,4,6,8-9H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one has a molecular weight of 358.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 3157876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).