5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride

C7H7ClF3N3O3S — CID 65371431

IUPAC5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESCc1[nH]nc(C(=O)NCC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C7H7ClF3N3O3S/c1-3-5(18(8,16)17)4(14-13-3)6(15)12-2-7(9,10)11/h2H2,1H3,(H,12,15)(H,13,14)
InChIKeyZAVIUZLPZVNDPP-UHFFFAOYSA-N
MW305.67 g/mol
LogP0.94
Rot. Bonds3

About 5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride

5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65371431) has the molecular formula C7H7ClF3N3O3S and a molecular weight of 305.67 g/mol. Its IUPAC name is 5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
PubChem CID65371431
Molecular FormulaC7H7ClF3N3O3S
Molecular Weight305.67 g/mol
Exact Mass304.98
IUPAC Name5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESCc1[nH]nc(C(=O)NCC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C7H7ClF3N3O3S/c1-3-5(18(8,16)17)4(14-13-3)6(15)12-2-7(9,10)11/h2H2,1H3,(H,12,15)(H,13,14)
InChIKeyZAVIUZLPZVNDPP-UHFFFAOYSA-N
XLogP0.94
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.67
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (CID 65371431) is 5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is Cc1[nH]nc(C(=O)NCC(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of 5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is ZAVIUZLPZVNDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF3N3O3S/c1-3-5(18(8,16)17)4(14-13-3)6(15)12-2-7(9,10)11/h2H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 305.67 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65371431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).