1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide

C15H18F3N3O3S — CID 71806237

IUPAC1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H18F3N3O3S/c1-10-13(11(2)21(3)20-10)25(23,24)19-9-14(22,15(16,17)18)12-7-5-4-6-8-12/h4-8,19,22H,9H2,1-3H3
InChIKeyACBXROHQHFRKFU-UHFFFAOYSA-N
MW377.39 g/mol
LogP1.77
Rot. Bonds5

About 1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide

1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide (PubChem CID 71806237) has the molecular formula C15H18F3N3O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide
PubChem CID71806237
Molecular FormulaC15H18F3N3O3S
Molecular Weight377.39 g/mol
Exact Mass377.10
IUPAC Name1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H18F3N3O3S/c1-10-13(11(2)21(3)20-10)25(23,24)19-9-14(22,15(16,17)18)12-7-5-4-6-8-12/h4-8,19,22H,9H2,1-3H3
InChIKeyACBXROHQHFRKFU-UHFFFAOYSA-N
XLogP1.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide?
The IUPAC name of 1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide (CID 71806237) is 1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide?
The canonical SMILES for 1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NCC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide?
The InChIKey is ACBXROHQHFRKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3S/c1-10-13(11(2)21(3)20-10)25(23,24)19-9-14(22,15(16,17)18)12-7-5-4-6-8-12/h4-8,19,22H,9H2,1-3H3.
What are the key properties of 1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide?
1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide has a molecular weight of 377.39 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 71806237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).