[3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate

C11H8ClN3O5 — CID 146291997

IUPAC[3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate
SMILESCC(=O)On1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C11H8ClN3O5/c1-7(16)20-14-5-4-11(13-14)19-8-2-3-10(15(17)18)9(12)6-8/h2-6H,1H3
InChIKeyJWWJVLCXLOPLCQ-UHFFFAOYSA-N
MW297.65 g/mol
LogP2.21
Rot. Bonds4

About [3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate

[3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate (PubChem CID 146291997) has the molecular formula C11H8ClN3O5 and a molecular weight of 297.65 g/mol. Its IUPAC name is [3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate.

Molecular Properties

Compound Name[3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate
PubChem CID146291997
Molecular FormulaC11H8ClN3O5
Molecular Weight297.65 g/mol
Exact Mass297.02
IUPAC Name[3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate
SMILESCC(=O)On1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C11H8ClN3O5/c1-7(16)20-14-5-4-11(13-14)19-8-2-3-10(15(17)18)9(12)6-8/h2-6H,1H3
InChIKeyJWWJVLCXLOPLCQ-UHFFFAOYSA-N
XLogP2.21
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.65
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate 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

methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66458482
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779
6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66458284
methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621
2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine
CID 4649042
[6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633382
2,4-dichloro-6-(3-chloro-4-nitrophenoxy)-1,3,5-triazine
CID 62857419
4-(3-chloro-4-nitrophenoxy)pyridine-2-carboxylic acid
CID 62111596
6-(3-chloro-4-nitrophenoxy)pyrazin-2-amine
CID 80647936
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine
CID 80873261
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate?
The IUPAC name of [3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate (CID 146291997) is [3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate.
What is the SMILES notation for [3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate?
The canonical SMILES for [3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate is CC(=O)On1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1.
What is the InChIKey of [3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate?
The InChIKey is JWWJVLCXLOPLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O5/c1-7(16)20-14-5-4-11(13-14)19-8-2-3-10(15(17)18)9(12)6-8/h2-6H,1H3.
What are the key properties of [3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate?
[3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate has a molecular weight of 297.65 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate is sourced from PubChem (CID 146291997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).