1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine

C13H16N4O2 — CID 55111052

IUPAC1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine
SMILESCC(N)c1cnn(CCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H16N4O2/c1-10(14)12-8-15-16(9-12)7-6-11-2-4-13(5-3-11)17(18)19/h2-5,8-10H,6-7,14H2,1H3
InChIKeyULEDHXHWOIXTOY-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.05
Rot. Bonds5

About 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine

1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine (PubChem CID 55111052) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine
PubChem CID55111052
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine
SMILESCC(N)c1cnn(CCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H16N4O2/c1-10(14)12-8-15-16(9-12)7-6-11-2-4-13(5-3-11)17(18)19/h2-5,8-10H,6-7,14H2,1H3
InChIKeyULEDHXHWOIXTOY-UHFFFAOYSA-N
XLogP2.05
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.05
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

1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol
CID 62732008
2-methyl-1-[3-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-1-amine
CID 102969562
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 112649227
1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]ethanamine
CID 103014913
1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine
CID 106721204
4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole
CID 116805115
(1R)-1-[1-(3-methylbutyl)pyrazol-4-yl]ethanamine
CID 94575315
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419595
3-methyl-5-(4-nitrophenyl)pentan-2-amine
CID 60995952
3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 56604323
4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 61193887
4-(1-chloroethyl)-1-(2-phenylethyl)pyrazole
CID 62729657

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine (CID 55111052) is 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine is CC(N)c1cnn(CCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine?
The InChIKey is ULEDHXHWOIXTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-10(14)12-8-15-16(9-12)7-6-11-2-4-13(5-3-11)17(18)19/h2-5,8-10H,6-7,14H2,1H3.
What are the key properties of 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine?
1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine has a molecular weight of 260.30 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine is sourced from PubChem (CID 55111052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).