5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide

C20H12ClF3N4O2S2 — CID 67001360

IUPAC5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide
SMILESCc1cc(-c2cc(C(F)(F)F)n3ncc(C#Cc4ccc(S(N)(=O)=O)s4)c3n2)ccc1Cl
InChIInChI=1S/C20H12ClF3N4O2S2/c1-11-8-12(3-6-15(11)21)16-9-17(20(22,23)24)28-19(27-16)13(10-26-28)2-4-14-5-7-18(31-14)32(25,29)30/h3,5-10H,1H3,(H2,25,29,30)
InChIKeySGVIJLNQQNJMKT-UHFFFAOYSA-N
MW496.92 g/mol
LogP4.49
Rot. Bonds2

About 5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide

5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide (PubChem CID 67001360) has the molecular formula C20H12ClF3N4O2S2 and a molecular weight of 496.92 g/mol. Its IUPAC name is 5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide
PubChem CID67001360
Molecular FormulaC20H12ClF3N4O2S2
Molecular Weight496.92 g/mol
Exact Mass496.00
IUPAC Name5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide
SMILESCc1cc(-c2cc(C(F)(F)F)n3ncc(C#Cc4ccc(S(N)(=O)=O)s4)c3n2)ccc1Cl
InChIInChI=1S/C20H12ClF3N4O2S2/c1-11-8-12(3-6-15(11)21)16-9-17(20(22,23)24)28-19(27-16)13(10-26-28)2-4-14-5-7-18(31-14)32(25,29)30/h3,5-10H,1H3,(H2,25,29,30)
InChIKeySGVIJLNQQNJMKT-UHFFFAOYSA-N
XLogP4.49
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.92
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide?
The IUPAC name of 5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide (CID 67001360) is 5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide is Cc1cc(-c2cc(C(F)(F)F)n3ncc(C#Cc4ccc(S(N)(=O)=O)s4)c3n2)ccc1Cl.
What is the InChIKey of 5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide?
The InChIKey is SGVIJLNQQNJMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O2S2/c1-11-8-12(3-6-15(11)21)16-9-17(20(22,23)24)28-19(27-16)13(10-26-28)2-4-14-5-7-18(31-14)32(25,29)30/h3,5-10H,1H3,(H2,25,29,30).
What are the key properties of 5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide?
5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide has a molecular weight of 496.92 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide is sourced from PubChem (CID 67001360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).