[3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine

C12H14N4O2 — CID 84615052

IUPAC[3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine
SMILESCc1ccc([N+](=O)[O-])cc1-n1cc(CN)c(C)n1
InChIInChI=1S/C12H14N4O2/c1-8-3-4-11(16(17)18)5-12(8)15-7-10(6-13)9(2)14-15/h3-5,7H,6,13H2,1-2H3
InChIKeyKCCRMBONNXOLCA-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.86
Rot. Bonds3

About [3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine

[3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine (PubChem CID 84615052) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is [3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine
PubChem CID84615052
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name[3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine
SMILESCc1ccc([N+](=O)[O-])cc1-n1cc(CN)c(C)n1
InChIInChI=1S/C12H14N4O2/c1-8-3-4-11(16(17)18)5-12(8)15-7-10(6-13)9(2)14-15/h3-5,7H,6,13H2,1-2H3
InChIKeyKCCRMBONNXOLCA-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
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

1-(2-methyl-5-nitrophenyl)pyrazole
CID 175295716
4-fluoro-1-(2-methyl-5-nitrophenyl)pyrazole
CID 176677462
N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66206706
[4-[1-(2-methyl-5-nitrophenyl)tetrazol-5-yl]phenyl]methanamine
CID 94971674
1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617567
1-(2-chloro-4-nitrophenyl)-4-methylpyrazol-3-amine
CID 102942629
2-(2-methylphenyl)-6-nitroindazole
CID 620110
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
N-[[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
CID 84615276
1-(2-methyl-5-nitrophenyl)azetidin-3-amine
CID 65249583
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
[5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine
CID 82197730

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine?
The IUPAC name of [3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine (CID 84615052) is [3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine.
What is the SMILES notation for [3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine?
The canonical SMILES for [3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine is Cc1ccc([N+](=O)[O-])cc1-n1cc(CN)c(C)n1.
What is the InChIKey of [3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine?
The InChIKey is KCCRMBONNXOLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-3-4-11(16(17)18)5-12(8)15-7-10(6-13)9(2)14-15/h3-5,7H,6,13H2,1-2H3.
What are the key properties of [3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine?
[3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine has a molecular weight of 246.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine is sourced from PubChem (CID 84615052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).