3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine

C12H14N4O3 — CID 103184421

IUPAC3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine
SMILESCc1cnc(COc2cnn(C)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-8-4-13-11(9(2)12(8)16(17)18)7-19-10-5-14-15(3)6-10/h4-6H,7H2,1-3H3
InChIKeyDNTMNFKHJAVGMC-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.92
Rot. Bonds4

About 3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine

3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine (PubChem CID 103184421) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine.

Molecular Properties

Compound Name3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine
PubChem CID103184421
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine
SMILESCc1cnc(COc2cnn(C)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-8-4-13-11(9(2)12(8)16(17)18)7-19-10-5-14-15(3)6-10/h4-6H,7H2,1-3H3
InChIKeyDNTMNFKHJAVGMC-UHFFFAOYSA-N
XLogP1.92
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(4-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184379
2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184386
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde
CID 103185981
2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine
CID 103186070
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]cyclohexan-1-amine
CID 103185388
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azetidin-3-amine
CID 103186311
2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184407
4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole
CID 114382709
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid
CID 103186054
2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine
CID 103183871

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine?
The IUPAC name of 3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine (CID 103184421) is 3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine.
What is the SMILES notation for 3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine?
The canonical SMILES for 3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine is Cc1cnc(COc2cnn(C)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine?
The InChIKey is DNTMNFKHJAVGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8-4-13-11(9(2)12(8)16(17)18)7-19-10-5-14-15(3)6-10/h4-6H,7H2,1-3H3.
What are the key properties of 3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine?
3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine has a molecular weight of 262.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine is sourced from PubChem (CID 103184421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).