2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine

C14H17BrN4O3 — CID 23139512

IUPAC2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc([N+](=O)[O-])cc1-c1c(Br)cnn1C
InChIInChI=1S/C14H17BrN4O3/c1-17(2)6-7-22-13-5-4-10(19(20)21)8-11(13)14-12(15)9-16-18(14)3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyXVYFVEVRYHZHSZ-UHFFFAOYSA-N
MW369.22 g/mol
LogP2.70
Rot. Bonds6

About 2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine

2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine (PubChem CID 23139512) has the molecular formula C14H17BrN4O3 and a molecular weight of 369.22 g/mol. Its IUPAC name is 2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine
PubChem CID23139512
Molecular FormulaC14H17BrN4O3
Molecular Weight369.22 g/mol
Exact Mass368.05
IUPAC Name2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc([N+](=O)[O-])cc1-c1c(Br)cnn1C
InChIInChI=1S/C14H17BrN4O3/c1-17(2)6-7-22-13-5-4-10(19(20)21)8-11(13)14-12(15)9-16-18(14)3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyXVYFVEVRYHZHSZ-UHFFFAOYSA-N
XLogP2.70
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 52.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine (CID 23139512) is 2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc([N+](=O)[O-])cc1-c1c(Br)cnn1C.
What is the InChIKey of 2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine?
The InChIKey is XVYFVEVRYHZHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O3/c1-17(2)6-7-22-13-5-4-10(19(20)21)8-11(13)14-12(15)9-16-18(14)3/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine?
2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine has a molecular weight of 369.22 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-1-methylpyrazol-5-yl)-4-nitrophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 23139512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).