4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C19H18F3N3O3S — CID 67683720

IUPAC4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCOc1c(C)cccc1-c1c(-c2ccc(S(N)(=O)=O)cc2)nn(C)c1C(F)(F)F
InChIInChI=1S/C19H18F3N3O3S/c1-11-5-4-6-14(17(11)28-3)15-16(24-25(2)18(15)19(20,21)22)12-7-9-13(10-8-12)29(23,26)27/h4-10H,1-3H3,(H2,23,26,27)
InChIKeyMIXZEBSZGVQNMF-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.74
Rot. Bonds4

About 4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67683720) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67683720
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCOc1c(C)cccc1-c1c(-c2ccc(S(N)(=O)=O)cc2)nn(C)c1C(F)(F)F
InChIInChI=1S/C19H18F3N3O3S/c1-11-5-4-6-14(17(11)28-3)15-16(24-25(2)18(15)19(20,21)22)12-7-9-13(10-8-12)29(23,26)27/h4-10H,1-3H3,(H2,23,26,27)
InChIKeyMIXZEBSZGVQNMF-UHFFFAOYSA-N
XLogP3.74
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67683720) is 4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is COc1c(C)cccc1-c1c(-c2ccc(S(N)(=O)=O)cc2)nn(C)c1C(F)(F)F.
What is the InChIKey of 4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is MIXZEBSZGVQNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c1-11-5-4-6-14(17(11)28-3)15-16(24-25(2)18(15)19(20,21)22)12-7-9-13(10-8-12)29(23,26)27/h4-10H,1-3H3,(H2,23,26,27).
What are the key properties of 4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 425.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67683720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).