5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole

C9H14ClN3O4S — CID 66014317

IUPAC5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole
SMILESCCc1nn(CCS(=O)(=O)CC)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H14ClN3O4S/c1-3-7-8(13(14)15)9(10)12(11-7)5-6-18(16,17)4-2/h3-6H2,1-2H3
InChIKeyNBGQZFIJOAFNBO-UHFFFAOYSA-N
MW295.75 g/mol
LogP1.44
Rot. Bonds6

About 5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole

5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole (PubChem CID 66014317) has the molecular formula C9H14ClN3O4S and a molecular weight of 295.75 g/mol. Its IUPAC name is 5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole.

Molecular Properties

Compound Name5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole
PubChem CID66014317
Molecular FormulaC9H14ClN3O4S
Molecular Weight295.75 g/mol
Exact Mass295.04
IUPAC Name5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole
SMILESCCc1nn(CCS(=O)(=O)CC)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H14ClN3O4S/c1-3-7-8(13(14)15)9(10)12(11-7)5-6-18(16,17)4-2/h3-6H2,1-2H3
InChIKeyNBGQZFIJOAFNBO-UHFFFAOYSA-N
XLogP1.44
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole
CID 66020170
5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-methylpyrazole
CID 66014919
1-butyl-5-chloro-4-nitro-3-propylpyrazole
CID 66021399
5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole
CID 82692784
1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole
CID 66014509
5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole
CID 66014218
3-ethyl-1,5-dimethyl-4-nitropyrazole
CID 89037224
6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol
CID 82702085
3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 82702935
3,5-diethyl-1-(2-ethylsulfonylethyl)pyrazol-4-amine
CID 82702839
1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole
CID 112745302
1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide
CID 174772195

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole?
The IUPAC name of 5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole (CID 66014317) is 5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole.
What is the SMILES notation for 5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole?
The canonical SMILES for 5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole is CCc1nn(CCS(=O)(=O)CC)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole?
The InChIKey is NBGQZFIJOAFNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O4S/c1-3-7-8(13(14)15)9(10)12(11-7)5-6-18(16,17)4-2/h3-6H2,1-2H3.
What are the key properties of 5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole?
5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole has a molecular weight of 295.75 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole is sourced from PubChem (CID 66014317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).