5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole

C12H13N3O4 — CID 71833040

IUPAC5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole
SMILESCOc1ccc(OCc2cc([N+](=O)[O-])nn2C)cc1
InChIInChI=1S/C12H13N3O4/c1-14-9(7-12(13-14)15(16)17)8-19-11-5-3-10(18-2)4-6-11/h3-7H,8H2,1-2H3
InChIKeyABZYSLIKDIWTEW-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.92
Rot. Bonds5

About 5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole

5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole (PubChem CID 71833040) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole.

Molecular Properties

Compound Name5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole
PubChem CID71833040
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole
SMILESCOc1ccc(OCc2cc([N+](=O)[O-])nn2C)cc1
InChIInChI=1S/C12H13N3O4/c1-14-9(7-12(13-14)15(16)17)8-19-11-5-3-10(18-2)4-6-11/h3-7H,8H2,1-2H3
InChIKeyABZYSLIKDIWTEW-UHFFFAOYSA-N
XLogP1.92
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
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 5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole 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-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 82090734
1-methyl-3-nitropyrazol-5-amine
CID 14614016
[4-[(3-methoxy-5-nitrophenyl)methoxy]phenyl]methanol
CID 81152309
3-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-methoxybenzonitrile
CID 103566808
3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole
CID 157442244
2-[(4-methoxyphenoxy)methyl]-1,5-dimethylindole
CID 117185409
6-methoxy-2-nitro-1H-benzimidazole
CID 24860
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
(4-methoxyphenyl)-(3-nitro-1,2,4-triazol-1-yl)methanone
CID 102577646
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole
CID 23242063
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole?
The IUPAC name of 5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole (CID 71833040) is 5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole.
What is the SMILES notation for 5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole?
The canonical SMILES for 5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole is COc1ccc(OCc2cc([N+](=O)[O-])nn2C)cc1.
What is the InChIKey of 5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole?
The InChIKey is ABZYSLIKDIWTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-14-9(7-12(13-14)15(16)17)8-19-11-5-3-10(18-2)4-6-11/h3-7H,8H2,1-2H3.
What are the key properties of 5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole?
5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole has a molecular weight of 263.25 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole is sourced from PubChem (CID 71833040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).