2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine

C15H20N4O4S — CID 119112489

IUPAC2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCS(=O)(=O)CCNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N4O4S/c1-3-24(22,23)9-8-16-10-13-11-18(2)17-15(13)12-4-6-14(7-5-12)19(20)21/h4-7,11,16H,3,8-10H2,1-2H3
InChIKeyJAWDDMJMHLQNKC-UHFFFAOYSA-N
MW352.42 g/mol
LogP1.52
Rot. Bonds8

About 2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine

2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 119112489) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID119112489
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Name2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCS(=O)(=O)CCNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N4O4S/c1-3-24(22,23)9-8-16-10-13-11-18(2)17-15(13)12-4-6-14(7-5-12)19(20)21/h4-7,11,16H,3,8-10H2,1-2H3
InChIKeyJAWDDMJMHLQNKC-UHFFFAOYSA-N
XLogP1.52
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine (CID 119112489) is 2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine is CCS(=O)(=O)CCNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is JAWDDMJMHLQNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-3-24(22,23)9-8-16-10-13-11-18(2)17-15(13)12-4-6-14(7-5-12)19(20)21/h4-7,11,16H,3,8-10H2,1-2H3.
What are the key properties of 2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine?
2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 352.42 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 119112489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).