5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile

C12H12N6O2 — CID 103471615

IUPAC5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile
SMILESCC(C)n1cc(Nc2ncc(C#N)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H12N6O2/c1-8(2)17-7-10(6-15-17)16-12-11(18(19)20)3-9(4-13)5-14-12/h3,5-8H,1-2H3,(H,14,16)
InChIKeyUXFNQOXYEGUQSZ-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.38
Rot. Bonds4

About 5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile

5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile (PubChem CID 103471615) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile
PubChem CID103471615
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile
SMILESCC(C)n1cc(Nc2ncc(C#N)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H12N6O2/c1-8(2)17-7-10(6-15-17)16-12-11(18(19)20)3-9(4-13)5-14-12/h3,5-8H,1-2H3,(H,14,16)
InChIKeyUXFNQOXYEGUQSZ-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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

5-methyl-4-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine
CID 83269281
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62902136
N-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 115606693
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 66079345
N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 63669987
N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 66112630
6-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471625
N-(2,3-difluoro-6-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62904621
6-[2-(2-methylpropoxy)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472107
6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile
CID 106048232
6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472069

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile (CID 103471615) is 5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile is CC(C)n1cc(Nc2ncc(C#N)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile?
The InChIKey is UXFNQOXYEGUQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c1-8(2)17-7-10(6-15-17)16-12-11(18(19)20)3-9(4-13)5-14-12/h3,5-8H,1-2H3,(H,14,16).
What are the key properties of 5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile?
5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile has a molecular weight of 272.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 103471615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).