4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole

C12H10BrCl2N3O3 — CID 107088261

IUPAC4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1CBr
InChIInChI=1S/C12H10BrCl2N3O3/c1-6-8(5-13)12(17(2)16-6)21-11-9(14)3-7(18(19)20)4-10(11)15/h3-4H,5H2,1-2H3
InChIKeyLXEAJVYTLDCADO-UHFFFAOYSA-N
MW395.04 g/mol
LogP4.63
Rot. Bonds4

About 4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole

4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole (PubChem CID 107088261) has the molecular formula C12H10BrCl2N3O3 and a molecular weight of 395.04 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole
PubChem CID107088261
Molecular FormulaC12H10BrCl2N3O3
Molecular Weight395.04 g/mol
Exact Mass392.93
IUPAC Name4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1CBr
InChIInChI=1S/C12H10BrCl2N3O3/c1-6-8(5-13)12(17(2)16-6)21-11-9(14)3-7(18(19)20)4-10(11)15/h3-4H,5H2,1-2H3
InChIKeyLXEAJVYTLDCADO-UHFFFAOYSA-N
XLogP4.63
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.04
LogP ≤ 54.63
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

4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole
CID 107089480
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-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole
CID 107089446
4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole
CID 107500426
[5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 107500283
4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole
CID 61031939
5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61031664
[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 62111459
4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole
CID 107087762
2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088251
2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088258

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole?
The IUPAC name of 4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole (CID 107088261) is 4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole is Cc1nn(C)c(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1CBr.
What is the InChIKey of 4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole?
The InChIKey is LXEAJVYTLDCADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl2N3O3/c1-6-8(5-13)12(17(2)16-6)21-11-9(14)3-7(18(19)20)4-10(11)15/h3-4H,5H2,1-2H3.
What are the key properties of 4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole?
4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole has a molecular weight of 395.04 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole is sourced from PubChem (CID 107088261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).