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

C13H22ClN3O3S — CID 83145354

IUPAC5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESCCc1[nH]nc(C(=O)NCC(C)C(C)(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H22ClN3O3S/c1-6-9-11(21(14,19)20)10(17-16-9)12(18)15-7-8(2)13(3,4)5/h8H,6-7H2,1-5H3,(H,15,18)(H,16,17)
InChIKeyCECMQSBOQBETHU-UHFFFAOYSA-N
MW335.86 g/mol
LogP2.31
Rot. Bonds5

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

5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (PubChem CID 83145354) has the molecular formula C13H22ClN3O3S and a molecular weight of 335.86 g/mol. Its IUPAC name is 5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
PubChem CID83145354
Molecular FormulaC13H22ClN3O3S
Molecular Weight335.86 g/mol
Exact Mass335.11
IUPAC Name5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESCCc1[nH]nc(C(=O)NCC(C)C(C)(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H22ClN3O3S/c1-6-9-11(21(14,19)20)10(17-16-9)12(18)15-7-8(2)13(3,4)5/h8H,6-7H2,1-5H3,(H,15,18)(H,16,17)
InChIKeyCECMQSBOQBETHU-UHFFFAOYSA-N
XLogP2.31
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-3-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65372389
3-(2,3-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65396132
5-ethyl-3-(3-ethylpentan-2-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65396671
5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65397482
3-(2,2-difluoroethylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 113304100
3-(cyclopentylmethylcarbamoyl)-5-ethyl-1H-pyrazole-4-sulfonyl chloride
CID 65372466
3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride
CID 65370725
3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65395941
3-(2,2-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 103465535
N-(2,2-dimethylbutyl)-5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 103465781
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

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (CID 83145354) is 5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is CCc1[nH]nc(C(=O)NCC(C)C(C)(C)C)c1S(=O)(=O)Cl.
What is the InChIKey of 5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is CECMQSBOQBETHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O3S/c1-6-9-11(21(14,19)20)10(17-16-9)12(18)15-7-8(2)13(3,4)5/h8H,6-7H2,1-5H3,(H,15,18)(H,16,17).
What are the key properties of 5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 335.86 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 83145354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).