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

C9H9ClF3N3O3S — CID 65372776

IUPAC5-cyclopropyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESO=C(NCC(F)(F)F)c1n[nH]c(C2CC2)c1S(=O)(=O)Cl
InChIInChI=1S/C9H9ClF3N3O3S/c10-20(18,19)7-5(4-1-2-4)15-16-6(7)8(17)14-3-9(11,12)13/h4H,1-3H2,(H,14,17)(H,15,16)
InChIKeyVTWLAXJWQSFKBZ-UHFFFAOYSA-N
MW331.70 g/mol
LogP1.51
Rot. Bonds4

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

5-cyclopropyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65372776) has the molecular formula C9H9ClF3N3O3S and a molecular weight of 331.70 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-cyclopropyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
PubChem CID65372776
Molecular FormulaC9H9ClF3N3O3S
Molecular Weight331.70 g/mol
Exact Mass331.00
IUPAC Name5-cyclopropyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESO=C(NCC(F)(F)F)c1n[nH]c(C2CC2)c1S(=O)(=O)Cl
InChIInChI=1S/C9H9ClF3N3O3S/c10-20(18,19)7-5(4-1-2-4)15-16-6(7)8(17)14-3-9(11,12)13/h4H,1-3H2,(H,14,17)(H,15,16)
InChIKeyVTWLAXJWQSFKBZ-UHFFFAOYSA-N
XLogP1.51
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.70
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-cyclopropyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (CID 65372776) is 5-cyclopropyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-cyclopropyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-cyclopropyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is O=C(NCC(F)(F)F)c1n[nH]c(C2CC2)c1S(=O)(=O)Cl.
What is the InChIKey of 5-cyclopropyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is VTWLAXJWQSFKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O3S/c10-20(18,19)7-5(4-1-2-4)15-16-6(7)8(17)14-3-9(11,12)13/h4H,1-3H2,(H,14,17)(H,15,16).
What are the key properties of 5-cyclopropyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
5-cyclopropyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 331.70 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65372776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).