2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate

C20H16F3N2O4S- — CID 18914566

IUPAC2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CC(=O)[O-])c2C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O4S/c1-12-3-5-13(6-4-12)17-18(14-7-9-15(10-8-14)30(2,28)29)24-25(11-16(26)27)19(17)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)/p-1
InChIKeyWKOMMQDCQCGJSZ-UHFFFAOYSA-M
MW437.42 g/mol
LogP2.70
Rot. Bonds5

About 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate

2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 18914566) has the molecular formula C20H16F3N2O4S- and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID18914566
Molecular FormulaC20H16F3N2O4S-
Molecular Weight437.42 g/mol
Exact Mass437.08
IUPAC Name2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CC(=O)[O-])c2C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O4S/c1-12-3-5-13(6-4-12)17-18(14-7-9-15(10-8-14)30(2,28)29)24-25(11-16(26)27)19(17)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)/p-1
InChIKeyWKOMMQDCQCGJSZ-UHFFFAOYSA-M
XLogP2.70
TPSA92.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19355827
2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914497
1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355927
2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914507
2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19355315
2-[3-(4-methylsulfonylphenyl)-4-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19355366
4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole
CID 19355192
N-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 172803606
3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
CID 19355926
1-benzyl-4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355899
4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355442
2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 19355230

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate (CID 18914566) is 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate is Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CC(=O)[O-])c2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is WKOMMQDCQCGJSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17F3N2O4S/c1-12-3-5-13(6-4-12)17-18(14-7-9-15(10-8-14)30(2,28)29)24-25(11-16(26)27)19(17)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)/p-1.
What are the key properties of 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate?
2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 437.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 18914566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).