6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile

C12H12N6O2 — CID 106048232

IUPAC6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile
SMILESCc1c(CNc2ncc(C#N)cc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C12H12N6O2/c1-8-10(7-16-17(8)2)6-15-12-11(18(19)20)3-9(4-13)5-14-12/h3,5,7H,6H2,1-2H3,(H,14,15)
InChIKeyYVENZPVYRMFGFP-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.52
Rot. Bonds4

About 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile

6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile (PubChem CID 106048232) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile
PubChem CID106048232
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile
SMILESCc1c(CNc2ncc(C#N)cc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C12H12N6O2/c1-8-10(7-16-17(8)2)6-15-12-11(18(19)20)3-9(4-13)5-14-12/h3,5,7H,6H2,1-2H3,(H,14,15)
InChIKeyYVENZPVYRMFGFP-UHFFFAOYSA-N
XLogP1.52
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.52
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

6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 106034578
4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine
CID 106041456
6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 103471400
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-hydrazinyl-5-nitropyrimidin-4-amine
CID 106043390
6-(1H-imidazol-5-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471795
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
6-[2-(1-methylpiperidin-4-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472122
6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472118
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283
6-[(1-cyanocyclopropyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 170427998
6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103472091

Frequently Asked Questions

What is the IUPAC name of 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile (CID 106048232) is 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile is Cc1c(CNc2ncc(C#N)cc2[N+](=O)[O-])cnn1C.
What is the InChIKey of 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile?
The InChIKey is YVENZPVYRMFGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c1-8-10(7-16-17(8)2)6-15-12-11(18(19)20)3-9(4-13)5-14-12/h3,5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile?
6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile has a molecular weight of 272.27 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 106048232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).