2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate

C9H13ClN2O5S — CID 65373730

IUPAC2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
SMILESCCc1[nH]nc(C(=O)OCCOC)c1S(=O)(=O)Cl
InChIInChI=1S/C9H13ClN2O5S/c1-3-6-8(18(10,14)15)7(12-11-6)9(13)17-5-4-16-2/h3-5H2,1-2H3,(H,11,12)
InChIKeyUWHWMETVXKWMBS-UHFFFAOYSA-N
MW296.73 g/mol
LogP0.70
Rot. Bonds6

About 2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate

2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate (PubChem CID 65373730) has the molecular formula C9H13ClN2O5S and a molecular weight of 296.73 g/mol. Its IUPAC name is 2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
PubChem CID65373730
Molecular FormulaC9H13ClN2O5S
Molecular Weight296.73 g/mol
Exact Mass296.02
IUPAC Name2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
SMILESCCc1[nH]nc(C(=O)OCCOC)c1S(=O)(=O)Cl
InChIInChI=1S/C9H13ClN2O5S/c1-3-6-8(18(10,14)15)7(12-11-6)9(13)17-5-4-16-2/h3-5H2,1-2H3,(H,11,12)
InChIKeyUWHWMETVXKWMBS-UHFFFAOYSA-N
XLogP0.70
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 65396345
2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 115943104
oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 102608546
ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65379797
1-ethoxypropan-2-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 103491170
5-ethyl-3-(3-ethylpentan-3-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65397482
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-(3-ethylpentan-2-ylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65396671
2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 106450810
hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 65374508
5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 83145354

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate (CID 65373730) is 2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate is CCc1[nH]nc(C(=O)OCCOC)c1S(=O)(=O)Cl.
What is the InChIKey of 2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate?
The InChIKey is UWHWMETVXKWMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O5S/c1-3-6-8(18(10,14)15)7(12-11-6)9(13)17-5-4-16-2/h3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate?
2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate has a molecular weight of 296.73 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 65373730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).