2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile

C16H15N7O2 — CID 100710647

IUPAC2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
SMILESCn1ccc(NCCNc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)n1
InChIInChI=1S/C16H15N7O2/c1-22-7-4-15(21-22)18-5-6-19-16-8-11(10-17)13-9-12(23(24)25)2-3-14(13)20-16/h2-4,7-9H,5-6H2,1H3,(H,18,21)(H,19,20)
InChIKeySLRKBTCRIUOZMG-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.27
Rot. Bonds6

About 2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile

2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile (PubChem CID 100710647) has the molecular formula C16H15N7O2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
PubChem CID100710647
Molecular FormulaC16H15N7O2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
SMILESCn1ccc(NCCNc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)n1
InChIInChI=1S/C16H15N7O2/c1-22-7-4-15(21-22)18-5-6-19-16-8-11(10-17)13-9-12(23(24)25)2-3-14(13)20-16/h2-4,7-9H,5-6H2,1H3,(H,18,21)(H,19,20)
InChIKeySLRKBTCRIUOZMG-UHFFFAOYSA-N
XLogP2.27
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile
CID 133310476
3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 133318104
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile
CID 133310462
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133406244
2-[2-(1-methylpyrazol-3-yl)ethylamino]quinoline-4-carbonitrile
CID 104626534
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984
4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid
CID 122059125
2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 133434507
2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile
CID 133319514

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile (CID 100710647) is 2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile is Cn1ccc(NCCNc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)n1.
What is the InChIKey of 2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is SLRKBTCRIUOZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O2/c1-22-7-4-15(21-22)18-5-6-19-16-8-11(10-17)13-9-12(23(24)25)2-3-14(13)20-16/h2-4,7-9H,5-6H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile?
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 337.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 100710647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).