N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C7H12ClN3O2S — CID 65033381

IUPACN-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCCCl
InChIInChI=1S/C7H12ClN3O2S/c1-5-7(6(2)11-10-5)14(12,13)9-4-3-8/h9H,3-4H2,1-2H3,(H,10,11)
InChIKeyLGLAERSBBYMFEB-UHFFFAOYSA-N
MW237.71 g/mol
LogP0.54
Rot. Bonds4

About N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 65033381) has the molecular formula C7H12ClN3O2S and a molecular weight of 237.71 g/mol. Its IUPAC name is N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID65033381
Molecular FormulaC7H12ClN3O2S
Molecular Weight237.71 g/mol
Exact Mass237.03
IUPAC NameN-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCCCl
InChIInChI=1S/C7H12ClN3O2S/c1-5-7(6(2)11-10-5)14(12,13)9-4-3-8/h9H,3-4H2,1-2H3,(H,10,11)
InChIKeyLGLAERSBBYMFEB-UHFFFAOYSA-N
XLogP0.54
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.71
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43420752
N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43091242
N-hexyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43402443
N-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 62665350
N-(5-methoxypentyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 103914904
3,5-dimethyl-N-(3-methylsulfanylbutyl)-1H-pyrazole-4-sulfonamide
CID 115901933
N-(3-chloro-4-methoxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 106245504
N-[2-(cyclopenten-1-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 103914971
3,5-dimethyl-N-(3-methylsulfinylbutyl)-1H-pyrazole-4-sulfonamide
CID 115901976
N-(1-chloro-2-methylpropan-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 65033115
3,5-dimethyl-N-[2-(1H-pyrazol-5-yl)ethyl]-1H-pyrazole-4-sulfonamide
CID 110731916
3,5-dimethyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-sulfonamide
CID 103914933

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 65033381) is N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)NCCCl.
What is the InChIKey of N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is LGLAERSBBYMFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3O2S/c1-5-7(6(2)11-10-5)14(12,13)9-4-3-8/h9H,3-4H2,1-2H3,(H,10,11).
What are the key properties of N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 237.71 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 65033381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).