4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C18H16F3N3O3S — CID 19355969

IUPAC4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(C)c2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O3S/c1-24-17(18(19,20)21)15(11-3-7-13(27-2)8-4-11)16(23-24)12-5-9-14(10-6-12)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKeyJQJRGNWGBFETJB-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.43
Rot. Bonds4

About 4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355969) has the molecular formula C18H16F3N3O3S and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID19355969
Molecular FormulaC18H16F3N3O3S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(C)c2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O3S/c1-24-17(18(19,20)21)15(11-3-7-13(27-2)8-4-11)16(23-24)12-5-9-14(10-6-12)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKeyJQJRGNWGBFETJB-UHFFFAOYSA-N
XLogP3.43
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 3058754
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CID 10786971
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CID 9865547
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CID 9929697
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CID 10272113
CID 10272113
CID 10573666
CID 10573666
CID 10787761
CID 10787761
CID 10835645
CID 10835645
CID 10836128
CID 10836128
CID 24768971
CID 24768971
CID 54770966
CID 54770966
CID 1509138
CID 1509138

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 19355969) is 4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(C)c2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is JQJRGNWGBFETJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S/c1-24-17(18(19,20)21)15(11-3-7-13(27-2)8-4-11)16(23-24)12-5-9-14(10-6-12)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26).
What are the key properties of 4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 411.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).