1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole

C25H21F3N2O4S — CID 19041487

IUPAC1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(-c2c(C(F)(F)F)nn(-c3ccc(OC)cc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H21F3N2O4S/c1-33-19-10-4-16(5-11-19)22-23(17-6-14-21(15-7-17)35(3,31)32)30(29-24(22)25(26,27)28)18-8-12-20(34-2)13-9-18/h4-15H,1-3H3
InChIKeyMGQVPQITSPYJPQ-UHFFFAOYSA-N
MW502.51 g/mol
LogP5.65
Rot. Bonds6

About 1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole

1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 19041487) has the molecular formula C25H21F3N2O4S and a molecular weight of 502.51 g/mol. Its IUPAC name is 1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID19041487
Molecular FormulaC25H21F3N2O4S
Molecular Weight502.51 g/mol
Exact Mass502.12
IUPAC Name1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(-c2c(C(F)(F)F)nn(-c3ccc(OC)cc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H21F3N2O4S/c1-33-19-10-4-16(5-11-19)22-23(17-6-14-21(15-7-17)35(3,31)32)30(29-24(22)25(26,27)28)18-8-12-20(34-2)13-9-18/h4-15H,1-3H3
InChIKeyMGQVPQITSPYJPQ-UHFFFAOYSA-N
XLogP5.65
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (CID 19041487) is 1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is COc1ccc(-c2c(C(F)(F)F)nn(-c3ccc(OC)cc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is MGQVPQITSPYJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4S/c1-33-19-10-4-16(5-11-19)22-23(17-6-14-21(15-7-17)35(3,31)32)30(29-24(22)25(26,27)28)18-8-12-20(34-2)13-9-18/h4-15H,1-3H3.
What are the key properties of 1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 502.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19041487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).