2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

C14H13F3N2O3S — CID 58060979

IUPAC2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(C(F)(F)F)c1S(C)=O
InChIInChI=1S/C14H13F3N2O3S/c1-7-8(11(20)9-6-18-19(2)13(9)21)4-5-10(14(15,16)17)12(7)23(3)22/h4-6,18H,1-3H3
InChIKeyRMQZEANGOCYTPZ-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.01
Rot. Bonds3

About 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (PubChem CID 58060979) has the molecular formula C14H13F3N2O3S and a molecular weight of 346.33 g/mol. Its IUPAC name is 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
PubChem CID58060979
Molecular FormulaC14H13F3N2O3S
Molecular Weight346.33 g/mol
Exact Mass346.06
IUPAC Name2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(C(F)(F)F)c1S(C)=O
InChIInChI=1S/C14H13F3N2O3S/c1-7-8(11(20)9-6-18-19(2)13(9)21)4-5-10(14(15,16)17)12(7)23(3)22/h4-6,18H,1-3H3
InChIKeyRMQZEANGOCYTPZ-UHFFFAOYSA-N
XLogP2.01
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (CID 58060979) is 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(C(F)(F)F)c1S(C)=O.
What is the InChIKey of 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is RMQZEANGOCYTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3S/c1-7-8(11(20)9-6-18-19(2)13(9)21)4-5-10(14(15,16)17)12(7)23(3)22/h4-6,18H,1-3H3.
What are the key properties of 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 346.33 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-methyl-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58060979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).