4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline

C12H14N4O3 — CID 82874278

IUPAC4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
SMILESCOc1ccc(NCc2ccn(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O3/c1-15-6-5-9(14-15)8-13-11-4-3-10(19-2)7-12(11)16(17)18/h3-7,13H,8H2,1-2H3
InChIKeyYECOKZBWQMJCPV-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.95
Rot. Bonds5

About 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline

4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline (PubChem CID 82874278) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
PubChem CID82874278
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
SMILESCOc1ccc(NCc2ccn(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O3/c1-15-6-5-9(14-15)8-13-11-4-3-10(19-2)7-12(11)16(17)18/h3-7,13H,8H2,1-2H3
InChIKeyYECOKZBWQMJCPV-UHFFFAOYSA-N
XLogP1.95
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 82873869
2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270181
4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66400426
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873278
3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline
CID 82873295
4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79524317
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline
CID 104624092
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline
CID 54976268
4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 82873361

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline (CID 82874278) is 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline is COc1ccc(NCc2ccn(C)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline?
The InChIKey is YECOKZBWQMJCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-15-6-5-9(14-15)8-13-11-4-3-10(19-2)7-12(11)16(17)18/h3-7,13H,8H2,1-2H3.
What are the key properties of 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline?
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline has a molecular weight of 262.27 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 82874278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).