2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline

C11H12N4O3 — CID 121280739

IUPAC2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline
SMILESCOc1cc(-c2cnn(C)c2)c([N+](=O)[O-])cc1N
InChIInChI=1S/C11H12N4O3/c1-14-6-7(5-13-14)8-3-11(18-2)9(12)4-10(8)15(16)17/h3-6H,12H2,1-2H3
InChIKeyZKUNFPKYDSWAMM-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.59
Rot. Bonds3

About 2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline

2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline (PubChem CID 121280739) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline
PubChem CID121280739
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline
SMILESCOc1cc(-c2cnn(C)c2)c([N+](=O)[O-])cc1N
InChIInChI=1S/C11H12N4O3/c1-14-6-7(5-13-14)8-3-11(18-2)9(12)4-10(8)15(16)17/h3-6H,12H2,1-2H3
InChIKeyZKUNFPKYDSWAMM-UHFFFAOYSA-N
XLogP1.59
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane
CID 175986831
1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-N,N-dimethylpiperidin-4-amine
CID 156744525
[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methanamine
CID 54980067
ethane;2-methoxy-4-methyl-5-nitroaniline
CID 145393912
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-(1-methylpyrazol-4-yl)benzene-1,4-diamine
CID 166711063
7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one
CID 146268491
3-methyl-7-nitrocyclopenta[d]pyridazine
CID 71370752
2-methoxy-4-[4-(1-methylcyclopropyl)piperazin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
CID 168838627
4-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole
CID 154676943
2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline
CID 170002022
2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)aniline
CID 166710949
N-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide
CID 166504308

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline?
The IUPAC name of 2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline (CID 121280739) is 2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline.
What is the SMILES notation for 2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline?
The canonical SMILES for 2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline is COc1cc(-c2cnn(C)c2)c([N+](=O)[O-])cc1N.
What is the InChIKey of 2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline?
The InChIKey is ZKUNFPKYDSWAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-14-6-7(5-13-14)8-3-11(18-2)9(12)4-10(8)15(16)17/h3-6H,12H2,1-2H3.
What are the key properties of 2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline?
2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline has a molecular weight of 248.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline is sourced from PubChem (CID 121280739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).