[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C14H15F3N2O2S — CID 4123761

IUPAC[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESCC1=NN(C(=O)c2csc3c2CCCC3)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H15F3N2O2S/c1-8-6-13(21,14(15,16)17)19(18-8)12(20)10-7-22-11-5-3-2-4-9(10)11/h7,21H,2-6H2,1H3
InChIKeyLLLWFSSDEUAHIP-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.10
Rot. Bonds1

About [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 4123761) has the molecular formula C14H15F3N2O2S and a molecular weight of 332.35 g/mol. Its IUPAC name is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID4123761
Molecular FormulaC14H15F3N2O2S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESCC1=NN(C(=O)c2csc3c2CCCC3)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H15F3N2O2S/c1-8-6-13(21,14(15,16)17)19(18-8)12(20)10-7-22-11-5-3-2-4-9(10)11/h7,21H,2-6H2,1H3
InChIKeyLLLWFSSDEUAHIP-UHFFFAOYSA-N
XLogP3.10
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 4123761) is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is CC1=NN(C(=O)c2csc3c2CCCC3)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is LLLWFSSDEUAHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2S/c1-8-6-13(21,14(15,16)17)19(18-8)12(20)10-7-22-11-5-3-2-4-9(10)11/h7,21H,2-6H2,1H3.
What are the key properties of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 332.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 4123761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).