2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine

C11H12N4O2 — CID 116818117

IUPAC2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine
SMILESNCCc1ccn(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H12N4O2/c12-7-5-9-6-8-14(13-9)10-3-1-2-4-11(10)15(16)17/h1-4,6,8H,5,7,12H2
InChIKeyLMABPUKJLLQUHX-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.28
Rot. Bonds4

About 2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine

2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine (PubChem CID 116818117) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine
PubChem CID116818117
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine
SMILESNCCc1ccn(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H12N4O2/c12-7-5-9-6-8-14(13-9)10-3-1-2-4-11(10)15(16)17/h1-4,6,8H,5,7,12H2
InChIKeyLMABPUKJLLQUHX-UHFFFAOYSA-N
XLogP1.28
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine?
The IUPAC name of 2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine (CID 116818117) is 2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine.
What is the SMILES notation for 2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine?
The canonical SMILES for 2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine is NCCc1ccn(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine?
The InChIKey is LMABPUKJLLQUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c12-7-5-9-6-8-14(13-9)10-3-1-2-4-11(10)15(16)17/h1-4,6,8H,5,7,12H2.
What are the key properties of 2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine?
2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine has a molecular weight of 232.24 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine is sourced from PubChem (CID 116818117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).