5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride

C40H31ClF6N8O6S2 — CID 161115718

IUPAC5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCc1cc(N)n(-c2cccc3ncccc23)n1.Cc1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n(-c2cccc3ncccc23)n1.O=S(=O)(Cl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F3N4O3S.C13H12N4.C7H4ClF3O3S/c1-13-12-19(27(25-13)18-6-2-5-17-16(18)4-3-11-24-17)26-31(28,29)15-9-7-14(8-10-15)30-20(21,22)23;1-9-8-13(14)17(16-9)12-6-2-5-11-10(12)4-3-7-15-11;8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11/h2-12,26H,1H3;2-8H,14H2,1H3;1-4H
InChIKeyUKHDXBRYYWYOHU-UHFFFAOYSA-N
MW933.31 g/mol
LogP9.25
Rot. Bonds8

About 5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride

5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 161115718) has the molecular formula C40H31ClF6N8O6S2 and a molecular weight of 933.31 g/mol. Its IUPAC name is 5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID161115718
Molecular FormulaC40H31ClF6N8O6S2
Molecular Weight933.31 g/mol
Exact Mass932.14
IUPAC Name5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCc1cc(N)n(-c2cccc3ncccc23)n1.Cc1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n(-c2cccc3ncccc23)n1.O=S(=O)(Cl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F3N4O3S.C13H12N4.C7H4ClF3O3S/c1-13-12-19(27(25-13)18-6-2-5-17-16(18)4-3-11-24-17)26-31(28,29)15-9-7-14(8-10-15)30-20(21,22)23;1-9-8-13(14)17(16-9)12-6-2-5-11-10(12)4-3-7-15-11;8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11/h2-12,26H,1H3;2-8H,14H2,1H3;1-4H
InChIKeyUKHDXBRYYWYOHU-UHFFFAOYSA-N
XLogP9.25
TPSA186.21 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.31
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride (CID 161115718) is 5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride is Cc1cc(N)n(-c2cccc3ncccc23)n1.Cc1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n(-c2cccc3ncccc23)n1.O=S(=O)(Cl)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is UKHDXBRYYWYOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3S.C13H12N4.C7H4ClF3O3S/c1-13-12-19(27(25-13)18-6-2-5-17-16(18)4-3-11-24-17)26-31(28,29)15-9-7-14(8-10-15)30-20(21,22)23;1-9-8-13(14)17(16-9)12-6-2-5-11-10(12)4-3-7-15-11;8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11/h2-12,26H,1H3;2-8H,14H2,1H3;1-4H.
What are the key properties of 5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride?
5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 933.31 g/mol, XLogP of 9.25, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-quinolin-5-ylpyrazol-3-amine;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide;4-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 161115718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).