2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine

C11H12N4O2 — CID 16781407

IUPAC2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine
SMILESCC(c1ccc([N+](=O)[O-])cc1)n1nccc1N
InChIInChI=1S/C11H12N4O2/c1-8(14-11(12)6-7-13-14)9-2-4-10(5-3-9)15(16)17/h2-8H,12H2,1H3
InChIKeyQAZQIEWJORJFIP-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.98
Rot. Bonds3

About 2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine

2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine (PubChem CID 16781407) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine.

Molecular Properties

Compound Name2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine
PubChem CID16781407
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine
SMILESCC(c1ccc([N+](=O)[O-])cc1)n1nccc1N
InChIInChI=1S/C11H12N4O2/c1-8(14-11(12)6-7-13-14)9-2-4-10(5-3-9)15(16)17/h2-8H,12H2,1H3
InChIKeyQAZQIEWJORJFIP-UHFFFAOYSA-N
XLogP1.98
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.98
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

4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
3-methyl-1-[1-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 79880151
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61235514
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285206
4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene
CID 157226173
4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine
CID 55070854
methanamine;4-nitroaniline
CID 22708932
1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine
CID 112630141
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate
CID 7834994

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine?
The IUPAC name of 2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine (CID 16781407) is 2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine.
What is the SMILES notation for 2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine?
The canonical SMILES for 2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine is CC(c1ccc([N+](=O)[O-])cc1)n1nccc1N.
What is the InChIKey of 2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine?
The InChIKey is QAZQIEWJORJFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-8(14-11(12)6-7-13-14)9-2-4-10(5-3-9)15(16)17/h2-8H,12H2,1H3.
What are the key properties of 2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine?
2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine has a molecular weight of 232.24 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-nitrophenyl)ethyl]pyrazol-3-amine is sourced from PubChem (CID 16781407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).