hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate

C13H21ClN2O4S — CID 65374508

IUPAChexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate
SMILESCCCCCCOC(=O)c1n[nH]c(C(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H21ClN2O4S/c1-4-5-6-7-8-20-13(17)11-12(21(14,18)19)10(9(2)3)15-16-11/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyWCODRGSOCBCWAU-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.20
Rot. Bonds8

About hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate

hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate (PubChem CID 65374508) has the molecular formula C13H21ClN2O4S and a molecular weight of 336.84 g/mol. Its IUPAC name is hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namehexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate
PubChem CID65374508
Molecular FormulaC13H21ClN2O4S
Molecular Weight336.84 g/mol
Exact Mass336.09
IUPAC Namehexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate
SMILESCCCCCCOC(=O)c1n[nH]c(C(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H21ClN2O4S/c1-4-5-6-7-8-20-13(17)11-12(21(14,18)19)10(9(2)3)15-16-11/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyWCODRGSOCBCWAU-UHFFFAOYSA-N
XLogP3.20
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.20
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

pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65382504
butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 65396345
3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368308
3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65395941
heptyl 2-chlorosulfonylbenzoate
CID 87744508
nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 91732266
hexyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375280
5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid
CID 20554664
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089
3-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65396865
3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65397766
4-methylpentyl 5-cyclopropyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65381478

Frequently Asked Questions

What is the IUPAC name of hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate?
The IUPAC name of hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate (CID 65374508) is hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate?
The canonical SMILES for hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate is CCCCCCOC(=O)c1n[nH]c(C(C)C)c1S(=O)(=O)Cl.
What is the InChIKey of hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate?
The InChIKey is WCODRGSOCBCWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O4S/c1-4-5-6-7-8-20-13(17)11-12(21(14,18)19)10(9(2)3)15-16-11/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate?
hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate has a molecular weight of 336.84 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 65374508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).