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

C12H12N6O2 — CID 103578011

IUPAC6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile
SMILESCc1cnn(CCNc2ccc([N+](=O)[O-])c(C#N)n2)c1
InChIInChI=1S/C12H12N6O2/c1-9-7-15-17(8-9)5-4-14-12-3-2-11(18(19)20)10(6-13)16-12/h2-3,7-8H,4-5H2,1H3,(H,14,16)
InChIKeyQKNBMNNOMNTYBD-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.48
Rot. Bonds5

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

6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile (PubChem CID 103578011) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile
PubChem CID103578011
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile
SMILESCc1cnn(CCNc2ccc([N+](=O)[O-])c(C#N)n2)c1
InChIInChI=1S/C12H12N6O2/c1-9-7-15-17(8-9)5-4-14-12-3-2-11(18(19)20)10(6-13)16-12/h2-3,7-8H,4-5H2,1H3,(H,14,16)
InChIKeyQKNBMNNOMNTYBD-UHFFFAOYSA-N
XLogP1.48
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[2-(4-methylpyrazol-1-yl)ethyl]-4-nitroaniline
CID 113233658
6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile
CID 103471217
3-nitro-6-(2-pyridin-3-ylethylamino)pyridine-2-carbonitrile
CID 103471291
2-[(6-cyano-5-nitro-2-pyridinyl)amino]-N-propylacetamide
CID 103471269
2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine
CID 133437241
6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471532
5-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-3-nitropyridin-2-amine
CID 103768236
6-[(4-methylpiperazin-1-yl)amino]-3-nitropyridine-2-carbonitrile
CID 103471923
6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile
CID 103472204
6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile
CID 103577984
3-nitro-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-2-carbonitrile
CID 133499948
6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile
CID 103472571

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile (CID 103578011) is 6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile is Cc1cnn(CCNc2ccc([N+](=O)[O-])c(C#N)n2)c1.
What is the InChIKey of 6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile?
The InChIKey is QKNBMNNOMNTYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c1-9-7-15-17(8-9)5-4-14-12-3-2-11(18(19)20)10(6-13)16-12/h2-3,7-8H,4-5H2,1H3,(H,14,16).
What are the key properties of 6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile?
6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile has a molecular weight of 272.27 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103578011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).