butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate

C10H15ClN2O4S — CID 65396345

IUPACbutyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
SMILESCCCCOC(=O)c1n[nH]c(CC)c1S(=O)(=O)Cl
InChIInChI=1S/C10H15ClN2O4S/c1-3-5-6-17-10(14)8-9(18(11,15)16)7(4-2)12-13-8/h3-6H2,1-2H3,(H,12,13)
InChIKeyVAFKYHCYKZVKHV-UHFFFAOYSA-N
MW294.76 g/mol
LogP1.86
Rot. Bonds6

About butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate

butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate (PubChem CID 65396345) has the molecular formula C10H15ClN2O4S and a molecular weight of 294.76 g/mol. Its IUPAC name is butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
PubChem CID65396345
Molecular FormulaC10H15ClN2O4S
Molecular Weight294.76 g/mol
Exact Mass294.04
IUPAC Namebutyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
SMILESCCCCOC(=O)c1n[nH]c(CC)c1S(=O)(=O)Cl
InChIInChI=1S/C10H15ClN2O4S/c1-3-5-6-17-10(14)8-9(18(11,15)16)7(4-2)12-13-8/h3-6H2,1-2H3,(H,12,13)
InChIKeyVAFKYHCYKZVKHV-UHFFFAOYSA-N
XLogP1.86
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 65373730
hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 65374508
oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 102608546
1-ethoxypropan-2-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 103491170
pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65382504
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
cyclopentylmethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 66324440
5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 83145354
3-(2-ethoxyethylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65371335
5-ethyl-3-[(2-methyloxolan-3-yl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 82736008
5-ethyl-3-[(2-methylcyclopentyl)methylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 107421001

Frequently Asked Questions

What is the IUPAC name of butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate?
The IUPAC name of butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate (CID 65396345) is butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate is CCCCOC(=O)c1n[nH]c(CC)c1S(=O)(=O)Cl.
What is the InChIKey of butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate?
The InChIKey is VAFKYHCYKZVKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O4S/c1-3-5-6-17-10(14)8-9(18(11,15)16)7(4-2)12-13-8/h3-6H2,1-2H3,(H,12,13).
What are the key properties of butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate?
butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate has a molecular weight of 294.76 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 65396345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).