[1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine

C12H14N4O2 — CID 84761562

IUPAC[1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine
SMILESCc1ccc(-c2cc(CN)n(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-8-3-4-9(5-12(8)16(17)18)11-6-10(7-13)15(2)14-11/h3-6H,7,13H2,1-2H3
InChIKeyAXNWQZNYJQLYBG-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.76
Rot. Bonds3

About [1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine

[1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine (PubChem CID 84761562) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is [1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine.

Molecular Properties

Compound Name[1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine
PubChem CID84761562
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name[1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine
SMILESCc1ccc(-c2cc(CN)n(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-8-3-4-9(5-12(8)16(17)18)11-6-10(7-13)15(2)14-11/h3-6H,7,13H2,1-2H3
InChIKeyAXNWQZNYJQLYBG-UHFFFAOYSA-N
XLogP1.76
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine
CID 84761551
[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593843
[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593441
3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761159
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
[3-(3,4-dimethylphenyl)-1-ethylpyrazol-5-yl]methanamine
CID 84746367
3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761192
3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 62667234
6-(4-methyl-3-nitrophenyl)pyridine-3-carbaldehyde
CID 24730308
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
N-methyl-4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-amine
CID 9011754
[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol
CID 79017270

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine?
The IUPAC name of [1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine (CID 84761562) is [1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine.
What is the SMILES notation for [1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine?
The canonical SMILES for [1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine is Cc1ccc(-c2cc(CN)n(C)n2)cc1[N+](=O)[O-].
What is the InChIKey of [1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine?
The InChIKey is AXNWQZNYJQLYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-3-4-9(5-12(8)16(17)18)11-6-10(7-13)15(2)14-11/h3-6H,7,13H2,1-2H3.
What are the key properties of [1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine?
[1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine has a molecular weight of 246.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine is sourced from PubChem (CID 84761562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).