5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride

C13H22ClN3O3S — CID 65397482

IUPAC5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESCCc1[nH]nc(C(=O)NC(CC)(CC)CC)c1S(=O)(=O)Cl
InChIInChI=1S/C13H22ClN3O3S/c1-5-9-11(21(14,19)20)10(17-16-9)12(18)15-13(6-2,7-3)8-4/h5-8H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyNIDXAEDNZZLZQE-UHFFFAOYSA-N
MW335.86 g/mol
LogP2.60
Rot. Bonds7

About 5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride

5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65397482) has the molecular formula C13H22ClN3O3S and a molecular weight of 335.86 g/mol. Its IUPAC name is 5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
PubChem CID65397482
Molecular FormulaC13H22ClN3O3S
Molecular Weight335.86 g/mol
Exact Mass335.11
IUPAC Name5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
SMILESCCc1[nH]nc(C(=O)NC(CC)(CC)CC)c1S(=O)(=O)Cl
InChIInChI=1S/C13H22ClN3O3S/c1-5-9-11(21(14,19)20)10(17-16-9)12(18)15-13(6-2,7-3)8-4/h5-8H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyNIDXAEDNZZLZQE-UHFFFAOYSA-N
XLogP2.60
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 52.60
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-(cyclopentylmethylcarbamoyl)-5-ethyl-1H-pyrazole-4-sulfonyl chloride
CID 65372466
5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 83145354
5-ethyl-3-(3-ethylpentan-2-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65396671
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-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 103465535
5-ethyl-3-[(3-methylcyclopentyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 114551498
5-ethyl-3-[(2-methyloxolan-3-yl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 82736008
N-(2,2-dimethylbutyl)-5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 103465781
butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 65396345
5-ethyl-N-methyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65375595

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride (CID 65397482) is 5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is CCc1[nH]nc(C(=O)NC(CC)(CC)CC)c1S(=O)(=O)Cl.
What is the InChIKey of 5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is NIDXAEDNZZLZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O3S/c1-5-9-11(21(14,19)20)10(17-16-9)12(18)15-13(6-2,7-3)8-4/h5-8H2,1-4H3,(H,15,18)(H,16,17).
What are the key properties of 5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride?
5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 335.86 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65397482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).