2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one

C12H11F3N2OS — CID 21121683

IUPAC2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
SMILESCSc1ccc(Cn2[nH]c(=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2OS/c1-19-9-4-2-8(3-5-9)7-17-10(12(13,14)15)6-11(18)16-17/h2-6H,7H2,1H3,(H,16,18)
InChIKeyNWRVNGMMCVRMNV-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.97
Rot. Bonds3

About 2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one

2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one (PubChem CID 21121683) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
PubChem CID21121683
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
SMILESCSc1ccc(Cn2[nH]c(=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2OS/c1-19-9-4-2-8(3-5-9)7-17-10(12(13,14)15)6-11(18)16-17/h2-6H,7H2,1H3,(H,16,18)
InChIKeyNWRVNGMMCVRMNV-UHFFFAOYSA-N
XLogP2.97
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one (CID 21121683) is 2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one is CSc1ccc(Cn2[nH]c(=O)cc2C(F)(F)F)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one?
The InChIKey is NWRVNGMMCVRMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c1-19-9-4-2-8(3-5-9)7-17-10(12(13,14)15)6-11(18)16-17/h2-6H,7H2,1H3,(H,16,18).
What are the key properties of 2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one?
2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one has a molecular weight of 288.29 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one is sourced from PubChem (CID 21121683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).