3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide

C12H22ClN3O2S — CID 79470825

IUPAC3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide
SMILESCCC(C)CN(CC)S(=O)(=O)c1c(CCl)n[nH]c1C
InChIInChI=1S/C12H22ClN3O2S/c1-5-9(3)8-16(6-2)19(17,18)12-10(4)14-15-11(12)7-13/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyCSTYGTGSMOGMEL-UHFFFAOYSA-N
MW307.85 g/mol
LogP2.51
Rot. Bonds7

About 3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide

3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide (PubChem CID 79470825) has the molecular formula C12H22ClN3O2S and a molecular weight of 307.85 g/mol. Its IUPAC name is 3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide
PubChem CID79470825
Molecular FormulaC12H22ClN3O2S
Molecular Weight307.85 g/mol
Exact Mass307.11
IUPAC Name3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide
SMILESCCC(C)CN(CC)S(=O)(=O)c1c(CCl)n[nH]c1C
InChIInChI=1S/C12H22ClN3O2S/c1-5-9(3)8-16(6-2)19(17,18)12-10(4)14-15-11(12)7-13/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyCSTYGTGSMOGMEL-UHFFFAOYSA-N
XLogP2.51
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide (CID 79470825) is 3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide is CCC(C)CN(CC)S(=O)(=O)c1c(CCl)n[nH]c1C.
What is the InChIKey of 3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide?
The InChIKey is CSTYGTGSMOGMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O2S/c1-5-9(3)8-16(6-2)19(17,18)12-10(4)14-15-11(12)7-13/h9H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide?
3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide has a molecular weight of 307.85 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-ethyl-5-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 79470825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).