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

C14H12F2N2O2S — CID 5062557

IUPAC1-benzothiophen-3-yl-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2csc3ccccc23)C(O)(C(F)F)C1
InChIInChI=1S/C14H12F2N2O2S/c1-8-6-14(20,13(15)16)18(17-8)12(19)10-7-21-11-5-3-2-4-9(10)11/h2-5,7,13,20H,6H2,1H3
InChIKeyPIAWZYGWZKXING-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.08
Rot. Bonds2

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

1-benzothiophen-3-yl-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (PubChem CID 5062557) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
PubChem CID5062557
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.32 g/mol
Exact Mass310.06
IUPAC Name1-benzothiophen-3-yl-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2csc3ccccc23)C(O)(C(F)F)C1
InChIInChI=1S/C14H12F2N2O2S/c1-8-6-14(20,13(15)16)18(17-8)12(19)10-7-21-11-5-3-2-4-9(10)11/h2-5,7,13,20H,6H2,1H3
InChIKeyPIAWZYGWZKXING-UHFFFAOYSA-N
XLogP3.08
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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
(3,4-dichloro-1-benzothiophen-2-yl)[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 4073575
(3-chloro-6-fluoro-1-benzothiophen-2-yl)[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 4082656
(3,4-dichloro-1-benzothiophen-2-yl)-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 4132466
[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl][5-(propan-2-yl)thiophen-3-yl]methanone
CID 3576402
N-(t-butyl)-N-(2,2-difluoroacetyl)-1-benzothiophene-3-carboxamide
CID 155803377
4-(4-Methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
CID 6623391
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-chloro-6-fluoro-1-benzothiophen-2-yl)[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 4142256
[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl](5-methylthiophen-3-yl)methanone
CID 4258160

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of 1-benzothiophen-3-yl-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (CID 5062557) is 1-benzothiophen-3-yl-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-3-yl-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2csc3ccccc23)C(O)(C(F)F)C1.
What is the InChIKey of 1-benzothiophen-3-yl-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The InChIKey is PIAWZYGWZKXING-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c1-8-6-14(20,13(15)16)18(17-8)12(19)10-7-21-11-5-3-2-4-9(10)11/h2-5,7,13,20H,6H2,1H3.
What are the key properties of 1-benzothiophen-3-yl-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
1-benzothiophen-3-yl-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone has a molecular weight of 310.32 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 5062557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).