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

C14H16BrN3O3 — CID 107088293

IUPAC4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole
SMILESCc1cc(C)c(Oc2c(CBr)c(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16BrN3O3/c1-8-5-9(2)13(12(6-8)18(19)20)21-14-11(7-15)10(3)16-17(14)4/h5-6H,7H2,1-4H3
InChIKeyXDWUIJDCAUJSBX-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.94
Rot. Bonds4

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

4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole (PubChem CID 107088293) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole
PubChem CID107088293
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole
SMILESCc1cc(C)c(Oc2c(CBr)c(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16BrN3O3/c1-8-5-9(2)13(12(6-8)18(19)20)21-14-11(7-15)10(3)16-17(14)4/h5-6H,7H2,1-4H3
InChIKeyXDWUIJDCAUJSBX-UHFFFAOYSA-N
XLogP3.94
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.94
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-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole
CID 107088261
4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole
CID 107088106
5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole
CID 107089446
4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole
CID 107089480
1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine
CID 61031661
[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol
CID 61311454
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
2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene
CID 107088286
2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole
CID 64623238
2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene
CID 63566433
4-(2,4-dimethyl-6-nitrophenoxy)benzaldehyde
CID 62099520

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole?
The IUPAC name of 4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole (CID 107088293) is 4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole is Cc1cc(C)c(Oc2c(CBr)c(C)nn2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole?
The InChIKey is XDWUIJDCAUJSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-8-5-9(2)13(12(6-8)18(19)20)21-14-11(7-15)10(3)16-17(14)4/h5-6H,7H2,1-4H3.
What are the key properties of 4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole?
4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole has a molecular weight of 354.20 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole is sourced from PubChem (CID 107088293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).