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

C9H11ClF3N3O3S — CID 65371244

IUPAC5-propan-2-yl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESCC(C)c1[nH]nc(C(=O)NCC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C9H11ClF3N3O3S/c1-4(2)5-7(20(10,18)19)6(16-15-5)8(17)14-3-9(11,12)13/h4H,3H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyDDXKOZSFOUPSNW-UHFFFAOYSA-N
MW333.72 g/mol
LogP1.75
Rot. Bonds4

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

5-propan-2-yl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65371244) has the molecular formula C9H11ClF3N3O3S and a molecular weight of 333.72 g/mol. Its IUPAC name is 5-propan-2-yl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-propan-2-yl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
PubChem CID65371244
Molecular FormulaC9H11ClF3N3O3S
Molecular Weight333.72 g/mol
Exact Mass333.02
IUPAC Name5-propan-2-yl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESCC(C)c1[nH]nc(C(=O)NCC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C9H11ClF3N3O3S/c1-4(2)5-7(20(10,18)19)6(16-15-5)8(17)14-3-9(11,12)13/h4H,3H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyDDXKOZSFOUPSNW-UHFFFAOYSA-N
XLogP1.75
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.72
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-propan-2-yl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (CID 65371244) is 5-propan-2-yl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-propan-2-yl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-propan-2-yl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is CC(C)c1[nH]nc(C(=O)NCC(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of 5-propan-2-yl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is DDXKOZSFOUPSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O3S/c1-4(2)5-7(20(10,18)19)6(16-15-5)8(17)14-3-9(11,12)13/h4H,3H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 5-propan-2-yl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
5-propan-2-yl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 333.72 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65371244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).