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

C9H11ClF3N3O3S — CID 65371435

IUPAC5-propyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESCCCc1[nH]nc(C(=O)NCC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C9H11ClF3N3O3S/c1-2-3-5-7(20(10,18)19)6(16-15-5)8(17)14-4-9(11,12)13/h2-4H2,1H3,(H,14,17)(H,15,16)
InChIKeyPKPJEHQWHJMTJF-UHFFFAOYSA-N
MW333.72 g/mol
LogP1.58
Rot. Bonds5

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

5-propyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65371435) has the molecular formula C9H11ClF3N3O3S and a molecular weight of 333.72 g/mol. Its IUPAC name is 5-propyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-propyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
PubChem CID65371435
Molecular FormulaC9H11ClF3N3O3S
Molecular Weight333.72 g/mol
Exact Mass333.02
IUPAC Name5-propyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESCCCc1[nH]nc(C(=O)NCC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C9H11ClF3N3O3S/c1-2-3-5-7(20(10,18)19)6(16-15-5)8(17)14-4-9(11,12)13/h2-4H2,1H3,(H,14,17)(H,15,16)
InChIKeyPKPJEHQWHJMTJF-UHFFFAOYSA-N
XLogP1.58
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.72
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-propyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (CID 65371435) is 5-propyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-propyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-propyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is CCCc1[nH]nc(C(=O)NCC(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of 5-propyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is PKPJEHQWHJMTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O3S/c1-2-3-5-7(20(10,18)19)6(16-15-5)8(17)14-4-9(11,12)13/h2-4H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 5-propyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
5-propyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 333.72 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65371435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).