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

C11H12N4O2 — CID 50896469

IUPAC2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine
SMILESNCCn1ccc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H12N4O2/c12-5-7-14-6-4-11(13-14)9-2-1-3-10(8-9)15(16)17/h1-4,6,8H,5,7,12H2
InChIKeyLKZSVRZWFQTLDS-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.42
Rot. Bonds4

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

2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine (PubChem CID 50896469) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine
PubChem CID50896469
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine
SMILESNCCn1ccc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H12N4O2/c12-5-7-14-6-4-11(13-14)9-2-1-3-10(8-9)15(16)17/h1-4,6,8H,5,7,12H2
InChIKeyLKZSVRZWFQTLDS-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
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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Related Compounds

3-[1-(2-aminoethyl)pyrazol-3-yl]aniline
CID 91614982
2-[4-(3-nitrophenyl)phenyl]ethanamine
CID 54428619
[1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine
CID 84761582
3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine
CID 82559262
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-[3-(4-chlorophenyl)pyrazol-1-yl]ethanamine
CID 50896468
2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine
CID 135155089
2-[2-(diethylamino)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
CID 7665774
2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
5-(aminomethyl)-3-(3-nitrophenyl)-1H-pyridazin-6-one
CID 82446437
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
3-(3-nitrophenyl)-1,2-oxazol-5-amine
CID 20983345

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine?
The IUPAC name of 2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine (CID 50896469) is 2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine.
What is the SMILES notation for 2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine?
The canonical SMILES for 2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine is NCCn1ccc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine?
The InChIKey is LKZSVRZWFQTLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c12-5-7-14-6-4-11(13-14)9-2-1-3-10(8-9)15(16)17/h1-4,6,8H,5,7,12H2.
What are the key properties of 2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine?
2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine has a molecular weight of 232.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine is sourced from PubChem (CID 50896469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).