2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine

C17H24N4O4 — CID 118703701

IUPAC2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine
SMILESCCOC(C)n1cc(-c2ccc([N+](=O)[O-])c(OCCN(C)C)c2)cn1
InChIInChI=1S/C17H24N4O4/c1-5-24-13(2)20-12-15(11-18-20)14-6-7-16(21(22)23)17(10-14)25-9-8-19(3)4/h6-7,10-13H,5,8-9H2,1-4H3
InChIKeySFPSPPGBAFIDOB-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.95
Rot. Bonds9

About 2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine

2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine (PubChem CID 118703701) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine
PubChem CID118703701
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine
SMILESCCOC(C)n1cc(-c2ccc([N+](=O)[O-])c(OCCN(C)C)c2)cn1
InChIInChI=1S/C17H24N4O4/c1-5-24-13(2)20-12-15(11-18-20)14-6-7-16(21(22)23)17(10-14)25-9-8-19(3)4/h6-7,10-13H,5,8-9H2,1-4H3
InChIKeySFPSPPGBAFIDOB-UHFFFAOYSA-N
XLogP2.95
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine (CID 118703701) is 2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine is CCOC(C)n1cc(-c2ccc([N+](=O)[O-])c(OCCN(C)C)c2)cn1.
What is the InChIKey of 2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine?
The InChIKey is SFPSPPGBAFIDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-5-24-13(2)20-12-15(11-18-20)14-6-7-16(21(22)23)17(10-14)25-9-8-19(3)4/h6-7,10-13H,5,8-9H2,1-4H3.
What are the key properties of 2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine?
2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine has a molecular weight of 348.40 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-nitrophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 118703701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).