3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline

C12H14N4O3 — CID 81346030

IUPAC3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline
SMILESCNc1cccc(Oc2cc(C)nn2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-8-7-11(15(3)14-8)19-10-6-4-5-9(13-2)12(10)16(17)18/h4-7,13H,1-3H3
InChIKeySBOKGWNBHSNVMH-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.47
Rot. Bonds4

About 3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline

3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline (PubChem CID 81346030) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline
PubChem CID81346030
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline
SMILESCNc1cccc(Oc2cc(C)nn2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-8-7-11(15(3)14-8)19-10-6-4-5-9(13-2)12(10)16(17)18/h4-7,13H,1-3H3
InChIKeySBOKGWNBHSNVMH-UHFFFAOYSA-N
XLogP2.47
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.47
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'}

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Related Compounds

3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline
CID 80881578
3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline
CID 80877347
2-[3-(methylamino)-2-nitrophenoxy]benzonitrile
CID 80863160
3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline
CID 80879549
N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80870608
2-amino-3-(2,5-dimethylpyrazol-3-yl)oxybenzenesulfonamide
CID 112675141
N-methyl-2,3-dinitroaniline
CID 12620251
3-hexoxy-N-methyl-2-nitroaniline
CID 80860852
3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline
CID 106598559
3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide
CID 115993206
[3-(4-chloro-2-methylphenoxy)-2-nitrophenyl]hydrazine
CID 80916758
N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline
CID 80873067

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline?
The IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline (CID 81346030) is 3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline?
The canonical SMILES for 3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline is CNc1cccc(Oc2cc(C)nn2C)c1[N+](=O)[O-].
What is the InChIKey of 3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline?
The InChIKey is SBOKGWNBHSNVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8-7-11(15(3)14-8)19-10-6-4-5-9(13-2)12(10)16(17)18/h4-7,13H,1-3H3.
What are the key properties of 3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline?
3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline has a molecular weight of 262.27 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline is sourced from PubChem (CID 81346030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).