octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate

C13H21ClN2O4S — CID 65374892

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

About octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate

octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 65374892) has the molecular formula C13H21ClN2O4S and a molecular weight of 336.84 g/mol. Its IUPAC name is octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
PubChem CID65374892
Molecular FormulaC13H21ClN2O4S
Molecular Weight336.84 g/mol
Exact Mass336.09
IUPAC Nameoctan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
SMILESCCCCCCC(C)OC(=O)c1n[nH]c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H21ClN2O4S/c1-4-5-6-7-8-9(2)20-13(17)11-12(21(14,18)19)10(3)15-16-11/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyVYCAZCZKHGQZJB-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
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

pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 102988336
butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65382029
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
N-heptan-2-yl-5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65387069
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65369045
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate (CID 65374892) is octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate is CCCCCCC(C)OC(=O)c1n[nH]c(C)c1S(=O)(=O)Cl.
What is the InChIKey of octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is VYCAZCZKHGQZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O4S/c1-4-5-6-7-8-9(2)20-13(17)11-12(21(14,18)19)10(3)15-16-11/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 336.84 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 65374892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).