2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate

C11H17ClN2O5S — CID 106450810

IUPAC2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
SMILESCc1[nH]nc(C(=O)OCCOCC(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C11H17ClN2O5S/c1-7(2)6-18-4-5-19-11(15)9-10(20(12,16)17)8(3)13-14-9/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyPADXHTSPGAMWCI-UHFFFAOYSA-N
MW324.79 g/mol
LogP1.48
Rot. Bonds7

About 2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate

2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 106450810) has the molecular formula C11H17ClN2O5S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
PubChem CID106450810
Molecular FormulaC11H17ClN2O5S
Molecular Weight324.79 g/mol
Exact Mass324.05
IUPAC Name2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
SMILESCc1[nH]nc(C(=O)OCCOCC(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C11H17ClN2O5S/c1-7(2)6-18-4-5-19-11(15)9-10(20(12,16)17)8(3)13-14-9/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyPADXHTSPGAMWCI-UHFFFAOYSA-N
XLogP1.48
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 102988336
5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 65398721
3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65398061
2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 65373730
oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 65373370
octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 65374892
2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 176935377
hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 65374508
3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65371867
cyclopentyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 65397527
butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 65396345
butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65382029

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate (CID 106450810) is 2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate is Cc1[nH]nc(C(=O)OCCOCC(C)C)c1S(=O)(=O)Cl.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is PADXHTSPGAMWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O5S/c1-7(2)6-18-4-5-19-11(15)9-10(20(12,16)17)8(3)13-14-9/h7H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 324.79 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 106450810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).