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

C8H9ClF3N3O3S — CID 65372389

IUPAC5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESCCc1[nH]nc(C(=O)NCC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H9ClF3N3O3S/c1-2-4-6(19(9,17)18)5(15-14-4)7(16)13-3-8(10,11)12/h2-3H2,1H3,(H,13,16)(H,14,15)
InChIKeyNRZXGUYGJKVWDA-UHFFFAOYSA-N
MW319.69 g/mol
LogP1.19
Rot. Bonds4

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

5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65372389) has the molecular formula C8H9ClF3N3O3S and a molecular weight of 319.69 g/mol. Its IUPAC name is 5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
PubChem CID65372389
Molecular FormulaC8H9ClF3N3O3S
Molecular Weight319.69 g/mol
Exact Mass319.00
IUPAC Name5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESCCc1[nH]nc(C(=O)NCC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H9ClF3N3O3S/c1-2-4-6(19(9,17)18)5(15-14-4)7(16)13-3-8(10,11)12/h2-3H2,1H3,(H,13,16)(H,14,15)
InChIKeyNRZXGUYGJKVWDA-UHFFFAOYSA-N
XLogP1.19
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.69
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65397482
5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 83145354
3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 103465535
3-(cyclopentylmethylcarbamoyl)-5-ethyl-1H-pyrazole-4-sulfonyl chloride
CID 65372466
N-(2,2-dimethylbutyl)-5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 103465781
5-ethyl-3-(3-ethylpentan-2-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65396671
5-ethyl-4-sulfamoyl-N-(3,3,3-trifluoropropyl)-1H-pyrazole-3-carboxamide
CID 65387330
3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 104766638
5-ethyl-3-[(2-methylcyclopentyl)methylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 107421001
2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 65373730
3-(2,2-difluoroethylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 113304100
5-ethyl-3-[(3-methylcyclopentyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 114551498

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (CID 65372389) is 5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is CCc1[nH]nc(C(=O)NCC(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of 5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is NRZXGUYGJKVWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O3S/c1-2-4-6(19(9,17)18)5(15-14-4)7(16)13-3-8(10,11)12/h2-3H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 319.69 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65372389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).