N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine

C12H14N4O3 — CID 79778259

IUPACN-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine
SMILESCOc1ccc(CNc2ccn(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-15-6-5-12(14-15)13-8-9-3-4-11(19-2)10(7-9)16(17)18/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyGSWHTVQYOKSRJU-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.95
Rot. Bonds5

About N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine

N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine (PubChem CID 79778259) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine
PubChem CID79778259
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine
SMILESCOc1ccc(CNc2ccn(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-15-6-5-12(14-15)13-8-9-3-4-11(19-2)10(7-9)16(17)18/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyGSWHTVQYOKSRJU-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]pyridin-2-amine
CID 75498230
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 75385107
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
2-cyclopropyl-N-[(4-methoxy-3-nitrophenyl)methyl]propan-2-amine
CID 103700101
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329216
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29037853
N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 61462693
3-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pentan-3-amine
CID 65039851
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine (CID 79778259) is N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine is COc1ccc(CNc2ccn(C)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine?
The InChIKey is GSWHTVQYOKSRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-15-6-5-12(14-15)13-8-9-3-4-11(19-2)10(7-9)16(17)18/h3-7H,8H2,1-2H3,(H,13,14).
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine?
N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine 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 N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine is sourced from PubChem (CID 79778259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).