3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole

C10H7Cl2N3O3 — CID 146345869

IUPAC3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole
SMILESCn1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2Cl)n1
InChIInChI=1S/C10H7Cl2N3O3/c1-14-5-4-8(13-14)18-7-3-2-6(15(16)17)9(11)10(7)12/h2-5H,1H3
InChIKeyHTWWDCKJKPFYLG-UHFFFAOYSA-N
MW288.09 g/mol
LogP3.43
Rot. Bonds3

About 3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole

3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole (PubChem CID 146345869) has the molecular formula C10H7Cl2N3O3 and a molecular weight of 288.09 g/mol. Its IUPAC name is 3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole.

Molecular Properties

Compound Name3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole
PubChem CID146345869
Molecular FormulaC10H7Cl2N3O3
Molecular Weight288.09 g/mol
Exact Mass286.99
IUPAC Name3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole
SMILESCn1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2Cl)n1
InChIInChI=1S/C10H7Cl2N3O3/c1-14-5-4-8(13-14)18-7-3-2-6(15(16)17)9(11)10(7)12/h2-5H,1H3
InChIKeyHTWWDCKJKPFYLG-UHFFFAOYSA-N
XLogP3.43
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole?
The IUPAC name of 3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole (CID 146345869) is 3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole.
What is the SMILES notation for 3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole?
The canonical SMILES for 3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole is Cn1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2Cl)n1.
What is the InChIKey of 3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole?
The InChIKey is HTWWDCKJKPFYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O3/c1-14-5-4-8(13-14)18-7-3-2-6(15(16)17)9(11)10(7)12/h2-5H,1H3.
What are the key properties of 3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole?
3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole has a molecular weight of 288.09 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloro-4-nitrophenoxy)-1-methylpyrazole is sourced from PubChem (CID 146345869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).