2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine

C12H16N6O2 — CID 115991825

IUPAC2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
SMILESCCc1nn(C)cc1CNc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N6O2/c1-3-9-8(7-17(2)16-9)6-14-12-10(18(19)20)4-5-11(13)15-12/h4-5,7H,3,6H2,1-2H3,(H3,13,14,15)
InChIKeyIFJVNHHXCPXADY-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.48
Rot. Bonds5

About 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine

2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine (PubChem CID 115991825) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
PubChem CID115991825
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
SMILESCCc1nn(C)cc1CNc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N6O2/c1-3-9-8(7-17(2)16-9)6-14-12-10(18(19)20)4-5-11(13)15-12/h4-5,7H,3,6H2,1-2H3,(H3,13,14,15)
InChIKeyIFJVNHHXCPXADY-UHFFFAOYSA-N
XLogP1.48
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
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-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 112549966
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 115989797
2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
CID 106304383
2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80829463
6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 115991394
N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 115991964
2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 80785864
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133444905
1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone
CID 133444954
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile
CID 115886953
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-6-methyl-3-nitropyridin-2-amine
CID 81136342

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine (CID 115991825) is 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine is CCc1nn(C)cc1CNc1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine?
The InChIKey is IFJVNHHXCPXADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-3-9-8(7-17(2)16-9)6-14-12-10(18(19)20)4-5-11(13)15-12/h4-5,7H,3,6H2,1-2H3,(H3,13,14,15).
What are the key properties of 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine?
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine has a molecular weight of 276.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 115991825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).