4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole

C12H10Cl3N3O3 — CID 107500426

IUPAC4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])c1CCl
InChIInChI=1S/C12H10Cl3N3O3/c1-6-7(5-13)12(17(2)16-6)21-11-4-9(15)8(14)3-10(11)18(19)20/h3-4H,5H2,1-2H3
InChIKeyJVRROFBZAQZRNQ-UHFFFAOYSA-N
MW350.59 g/mol
LogP4.47
Rot. Bonds4

About 4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole

4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole (PubChem CID 107500426) has the molecular formula C12H10Cl3N3O3 and a molecular weight of 350.59 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole
PubChem CID107500426
Molecular FormulaC12H10Cl3N3O3
Molecular Weight350.59 g/mol
Exact Mass348.98
IUPAC Name4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])c1CCl
InChIInChI=1S/C12H10Cl3N3O3/c1-6-7(5-13)12(17(2)16-6)21-11-4-9(15)8(14)3-10(11)18(19)20/h3-4H,5H2,1-2H3
InChIKeyJVRROFBZAQZRNQ-UHFFFAOYSA-N
XLogP4.47
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.59
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 107500283
4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole
CID 28964659
4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole
CID 61031939
4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazole
CID 28964844
[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol
CID 61311454
5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole
CID 107089446
4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole
CID 107088261
1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 107500402
4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole
CID 107088106
4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole
CID 107088293
[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 62111459
1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine
CID 61031661

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole?
The IUPAC name of 4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole (CID 107500426) is 4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole?
The canonical SMILES for 4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole is Cc1nn(C)c(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])c1CCl.
What is the InChIKey of 4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole?
The InChIKey is JVRROFBZAQZRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3N3O3/c1-6-7(5-13)12(17(2)16-6)21-11-4-9(15)8(14)3-10(11)18(19)20/h3-4H,5H2,1-2H3.
What are the key properties of 4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole?
4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole has a molecular weight of 350.59 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole is sourced from PubChem (CID 107500426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).