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

C10H12N6O2 — CID 80829463

IUPAC2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
SMILESCn1nccc1CNc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N6O2/c1-15-7(4-5-13-15)6-12-10-8(16(17)18)2-3-9(11)14-10/h2-5H,6H2,1H3,(H3,11,12,14)
InChIKeyVPRRJJKXINEYCM-UHFFFAOYSA-N
MW248.25 g/mol
LogP0.92
Rot. Bonds4

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

2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine (PubChem CID 80829463) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is 2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
PubChem CID80829463
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC Name2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
SMILESCn1nccc1CNc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N6O2/c1-15-7(4-5-13-15)6-12-10-8(16(17)18)2-3-9(11)14-10/h2-5H,6H2,1H3,(H3,11,12,14)
InChIKeyVPRRJJKXINEYCM-UHFFFAOYSA-N
XLogP0.92
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 50.92
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

6-hydrazinyl-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 80914200
2-hydrazinyl-N-[(2-methylpyrazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 114045034
3-nitro-2-N-(2-pyrazol-1-ylethyl)pyridine-2,6-diamine
CID 80809598
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 115991825
2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine
CID 114181114
2-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80808195
2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
CID 106304383
2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine
CID 102908827
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
6-chloro-2-N-[(2-methylpyrazol-3-yl)methyl]pyridine-2,3-diamine
CID 115474161
2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 80785864
4-methyl-N-[(2-methylpyrazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79176407

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine (CID 80829463) is 2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine is Cn1nccc1CNc1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine?
The InChIKey is VPRRJJKXINEYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c1-15-7(4-5-13-15)6-12-10-8(16(17)18)2-3-9(11)14-10/h2-5H,6H2,1H3,(H3,11,12,14).
What are the key properties of 2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine?
2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine has a molecular weight of 248.25 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80829463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).