4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile

C13H13N5O2 — CID 106105147

IUPAC4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile
SMILESCn1ccc(CCNc2ccc(C#N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H13N5O2/c1-17-7-5-11(16-17)4-6-15-12-3-2-10(9-14)13(8-12)18(19)20/h2-3,5,7-8,15H,4,6H2,1H3
InChIKeyMELMQTGKDMAMHW-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.85
Rot. Bonds5

About 4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile

4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile (PubChem CID 106105147) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile
PubChem CID106105147
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile
SMILESCn1ccc(CCNc2ccc(C#N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H13N5O2/c1-17-7-5-11(16-17)4-6-15-12-3-2-10(9-14)13(8-12)18(19)20/h2-3,5,7-8,15H,4,6H2,1H3
InChIKeyMELMQTGKDMAMHW-UHFFFAOYSA-N
XLogP1.85
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile
CID 80683190
2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106103978
2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 103269615
5-[2-(1-methylpyrazol-3-yl)ethylamino]pyridine-2-carbonitrile
CID 104626517
2-nitro-4-(pent-4-ynylamino)benzonitrile
CID 106222296
4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105146
5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500211
2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 115519692
N,N-dimethyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenesulfonamide
CID 106105462
N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 106105408
N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104745
2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile
CID 82865972

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile?
The IUPAC name of 4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile (CID 106105147) is 4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile?
The canonical SMILES for 4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile is Cn1ccc(CCNc2ccc(C#N)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile?
The InChIKey is MELMQTGKDMAMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-17-7-5-11(16-17)4-6-15-12-3-2-10(9-14)13(8-12)18(19)20/h2-3,5,7-8,15H,4,6H2,1H3.
What are the key properties of 4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile?
4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile has a molecular weight of 271.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 106105147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).