4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole

C18H15F3N2O2S — CID 19355343

IUPAC4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1cccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)n[nH]c2C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O2S/c1-11-4-3-5-13(10-11)15-16(22-23-17(15)18(19,20)21)12-6-8-14(9-7-12)26(2,24)25/h3-10H,1-2H3,(H,22,23)
InChIKeyTTZYVYZLDGJLOC-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.47
Rot. Bonds3

About 4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole

4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 19355343) has the molecular formula C18H15F3N2O2S and a molecular weight of 380.39 g/mol. Its IUPAC name is 4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID19355343
Molecular FormulaC18H15F3N2O2S
Molecular Weight380.39 g/mol
Exact Mass380.08
IUPAC Name4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1cccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)n[nH]c2C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O2S/c1-11-4-3-5-13(10-11)15-16(22-23-17(15)18(19,20)21)12-6-8-14(9-7-12)26(2,24)25/h3-10H,1-2H3,(H,22,23)
InChIKeyTTZYVYZLDGJLOC-UHFFFAOYSA-N
XLogP4.47
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 19355343) is 4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is Cc1cccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)n[nH]c2C(F)(F)F)c1.
What is the InChIKey of 4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is TTZYVYZLDGJLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2S/c1-11-4-3-5-13(10-11)15-16(22-23-17(15)18(19,20)21)12-6-8-14(9-7-12)26(2,24)25/h3-10H,1-2H3,(H,22,23).
What are the key properties of 4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 380.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 19355343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).