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

C19H14F3N3O3S — CID 10223950

IUPAC4-[5-(3-ethynyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESC#Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1OC
InChIInChI=1S/C19H14F3N3O3S/c1-3-12-10-13(4-9-17(12)28-2)16-11-18(19(20,21)22)24-25(16)14-5-7-15(8-6-14)29(23,26)27/h1,4-11H,2H3,(H2,23,26,27)
InChIKeyUHNVOIDMNKVEBY-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.20
Rot. Bonds4

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

4-[5-(3-ethynyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10223950) has the molecular formula C19H14F3N3O3S and a molecular weight of 421.40 g/mol. Its IUPAC name is 4-[5-(3-ethynyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-ethynyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10223950
Molecular FormulaC19H14F3N3O3S
Molecular Weight421.40 g/mol
Exact Mass421.07
IUPAC Name4-[5-(3-ethynyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESC#Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1OC
InChIInChI=1S/C19H14F3N3O3S/c1-3-12-10-13(4-9-17(12)28-2)16-11-18(19(20,21)22)24-25(16)14-5-7-15(8-6-14)29(23,26)27/h1,4-11H,2H3,(H2,23,26,27)
InChIKeyUHNVOIDMNKVEBY-UHFFFAOYSA-N
XLogP3.20
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-ethynyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3-ethynyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10223950) is 4-[5-(3-ethynyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3-ethynyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3-ethynyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is C#Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1OC.
What is the InChIKey of 4-[5-(3-ethynyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is UHNVOIDMNKVEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3S/c1-3-12-10-13(4-9-17(12)28-2)16-11-18(19(20,21)22)24-25(16)14-5-7-15(8-6-14)29(23,26)27/h1,4-11H,2H3,(H2,23,26,27).
What are the key properties of 4-[5-(3-ethynyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(3-ethynyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 421.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-ethynyl-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10223950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).