[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone

C13H16F2N2O2S — CID 3576402

IUPAC[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCC1=NN(C(=O)c2csc(C(C)C)c2)C(O)(C(F)F)C1
InChIInChI=1S/C13H16F2N2O2S/c1-7(2)10-4-9(6-20-10)11(18)17-13(19,12(14)15)5-8(3)16-17/h4,6-7,12,19H,5H2,1-3H3
InChIKeyXLRZBQBZMLMZGJ-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.05
Rot. Bonds3

About [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone

[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone (PubChem CID 3576402) has the molecular formula C13H16F2N2O2S and a molecular weight of 302.35 g/mol. Its IUPAC name is [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
PubChem CID3576402
Molecular FormulaC13H16F2N2O2S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCC1=NN(C(=O)c2csc(C(C)C)c2)C(O)(C(F)F)C1
InChIInChI=1S/C13H16F2N2O2S/c1-7(2)10-4-9(6-20-10)11(18)17-13(19,12(14)15)5-8(3)16-17/h4,6-7,12,19H,5H2,1-3H3
InChIKeyXLRZBQBZMLMZGJ-UHFFFAOYSA-N
XLogP3.05
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4,5-dimethylthiophen-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4368064
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl][5-(propan-2-yl)thiophen-3-yl]methanone
CID 5063119
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylthiophen-3-yl)methanone
CID 5070161
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone
CID 2988100
[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl](5-methylthiophen-3-yl)methanone
CID 4191427
3-cyclopropyl-1-(2-thienylcarbonyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2986826
3-ethyl-1-(2-thienylcarbonyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2991300
2-(2-thienylcarbonyl)-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol
CID 2992102
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 4123761
[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl](5-ethylthiophen-3-yl)methanone
CID 4247136
[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl](5-methylthiophen-3-yl)methanone
CID 4258160
1-benzothiophen-3-yl[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 5062557

Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The IUPAC name of [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone (CID 3576402) is [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone.
What is the SMILES notation for [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The canonical SMILES for [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone is CC1=NN(C(=O)c2csc(C(C)C)c2)C(O)(C(F)F)C1.
What is the InChIKey of [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The InChIKey is XLRZBQBZMLMZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2S/c1-7(2)10-4-9(6-20-10)11(18)17-13(19,12(14)15)5-8(3)16-17/h4,6-7,12,19H,5H2,1-3H3.
What are the key properties of [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone has a molecular weight of 302.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone is sourced from PubChem (CID 3576402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).