3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

C11H12N4O2 — CID 54881735

IUPAC3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCC(Nc1cccc([N+](=O)[O-])c1)c1ccn[nH]1
InChIInChI=1S/C11H12N4O2/c1-8(11-5-6-12-14-11)13-9-3-2-4-10(7-9)15(16)17/h2-8,13H,1H3,(H,12,14)
InChIKeyAVWUZNREHXKBOB-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.49
Rot. Bonds4

About 3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (PubChem CID 54881735) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
PubChem CID54881735
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCC(Nc1cccc([N+](=O)[O-])c1)c1ccn[nH]1
InChIInChI=1S/C11H12N4O2/c1-8(11-5-6-12-14-11)13-9-3-2-4-10(7-9)15(16)17/h2-8,13H,1H3,(H,12,14)
InChIKeyAVWUZNREHXKBOB-UHFFFAOYSA-N
XLogP2.49
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 54881749
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 113486862
N-[3-[1-(1H-pyrazol-5-yl)ethylamino]phenyl]propanamide
CID 54881184
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
N-[1-(2-bromophenyl)ethyl]-3-nitroaniline
CID 43718031
N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-nitroaniline
CID 83117361
2-[3-[1-(1H-pyrazol-5-yl)ethylamino]phenoxy]acetamide
CID 54881785
N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2H-tetrazol-5-yl)aniline
CID 54881777
N-[1-(1H-pyrazol-5-yl)ethyl]-3-(1,3-thiazol-2-yl)aniline
CID 54881716
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60972545

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The IUPAC name of 3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (CID 54881735) is 3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.
What is the SMILES notation for 3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The canonical SMILES for 3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is CC(Nc1cccc([N+](=O)[O-])c1)c1ccn[nH]1.
What is the InChIKey of 3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The InChIKey is AVWUZNREHXKBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-8(11-5-6-12-14-11)13-9-3-2-4-10(7-9)15(16)17/h2-8,13H,1H3,(H,12,14).
What are the key properties of 3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline has a molecular weight of 232.24 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is sourced from PubChem (CID 54881735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).