1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone

C13H13N3O4 — CID 115774339

IUPAC1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OCc1cnn(C)c1
InChIInChI=1S/C13H13N3O4/c1-9(17)12-5-11(16(18)19)3-4-13(12)20-8-10-6-14-15(2)7-10/h3-7H,8H2,1-2H3
InChIKeyAINDDUWXWJSNOB-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.11
Rot. Bonds5

About 1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone

1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone (PubChem CID 115774339) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
PubChem CID115774339
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OCc1cnn(C)c1
InChIInChI=1S/C13H13N3O4/c1-9(17)12-5-11(16(18)19)3-4-13(12)20-8-10-6-14-15(2)7-10/h3-7H,8H2,1-2H3
InChIKeyAINDDUWXWJSNOB-UHFFFAOYSA-N
XLogP2.11
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.11
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 1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone 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

4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
CID 79483172
2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid
CID 103002877
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanone
CID 115969597
4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid
CID 43244184
3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrobenzoic acid
CID 60693084
N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine
CID 60881810
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone
CID 106597317
1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 116541610
[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331403
methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone (CID 115774339) is 1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1OCc1cnn(C)c1.
What is the InChIKey of 1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone?
The InChIKey is AINDDUWXWJSNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-9(17)12-5-11(16(18)19)3-4-13(12)20-8-10-6-14-15(2)7-10/h3-7H,8H2,1-2H3.
What are the key properties of 1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone?
1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone has a molecular weight of 275.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone is sourced from PubChem (CID 115774339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).