[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine

C13H16N4O3 — CID 84760269

IUPAC[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1-n1nc(C)c(CN)c1C
InChIInChI=1S/C13H16N4O3/c1-8-11(7-14)9(2)16(15-8)12-6-10(17(18)19)4-5-13(12)20-3/h4-6H,7,14H2,1-3H3
InChIKeyLYQFPGFUCLAUJS-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.86
Rot. Bonds4

About [1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine

[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine (PubChem CID 84760269) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine
PubChem CID84760269
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1-n1nc(C)c(CN)c1C
InChIInChI=1S/C13H16N4O3/c1-8-11(7-14)9(2)16(15-8)12-6-10(17(18)19)4-5-13(12)20-3/h4-6H,7,14H2,1-3H3
InChIKeyLYQFPGFUCLAUJS-UHFFFAOYSA-N
XLogP1.86
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
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

[1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol
CID 82197517
(2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 55402916
[1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 94937935
5-ethyl-1-(2-methoxy-5-nitrophenyl)triazol-4-amine
CID 79508505
1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617567
1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole
CID 107085900
2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717728
4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole
CID 61031939
5-ethyl-1-(2-methoxy-5-nitrophenyl)triazole-4-carboxylic acid
CID 43381116
[1-(5-chloro-2-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39365870
3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline
CID 94971700
[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 62111459

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine?
The IUPAC name of [1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine (CID 84760269) is [1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine.
What is the SMILES notation for [1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine?
The canonical SMILES for [1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine is COc1ccc([N+](=O)[O-])cc1-n1nc(C)c(CN)c1C.
What is the InChIKey of [1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine?
The InChIKey is LYQFPGFUCLAUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8-11(7-14)9(2)16(15-8)12-6-10(17(18)19)4-5-13(12)20-3/h4-6H,7,14H2,1-3H3.
What are the key properties of [1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine?
[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine has a molecular weight of 276.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine is sourced from PubChem (CID 84760269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).