5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride

C8H9ClF3N3O3S — CID 65372297

IUPAC5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride
SMILESCc1[nH]nc(C(=O)N(C)CC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H9ClF3N3O3S/c1-4-6(19(9,17)18)5(14-13-4)7(16)15(2)3-8(10,11)12/h3H2,1-2H3,(H,13,14)
InChIKeyPMJZWMPDBFWIDM-UHFFFAOYSA-N
MW319.69 g/mol
LogP1.28
Rot. Bonds3

About 5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride

5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65372297) has the molecular formula C8H9ClF3N3O3S and a molecular weight of 319.69 g/mol. Its IUPAC name is 5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride
PubChem CID65372297
Molecular FormulaC8H9ClF3N3O3S
Molecular Weight319.69 g/mol
Exact Mass319.00
IUPAC Name5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride
SMILESCc1[nH]nc(C(=O)N(C)CC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H9ClF3N3O3S/c1-4-6(19(9,17)18)5(14-13-4)7(16)15(2)3-8(10,11)12/h3H2,1-2H3,(H,13,14)
InChIKeyPMJZWMPDBFWIDM-UHFFFAOYSA-N
XLogP1.28
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.69
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride (CID 65372297) is 5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride is Cc1[nH]nc(C(=O)N(C)CC(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of 5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is PMJZWMPDBFWIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O3S/c1-4-6(19(9,17)18)5(14-13-4)7(16)15(2)3-8(10,11)12/h3H2,1-2H3,(H,13,14).
What are the key properties of 5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride?
5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 319.69 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65372297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).