4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole

C13H14BrN3O3 — CID 107088106

IUPAC4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole
SMILESCc1ccc([N+](=O)[O-])cc1Oc1c(CBr)c(C)nn1C
InChIInChI=1S/C13H14BrN3O3/c1-8-4-5-10(17(18)19)6-12(8)20-13-11(7-14)9(2)15-16(13)3/h4-6H,7H2,1-3H3
InChIKeyNNEUBGNFNWCPMV-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.63
Rot. Bonds4

About 4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole

4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole (PubChem CID 107088106) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole
PubChem CID107088106
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole
SMILESCc1ccc([N+](=O)[O-])cc1Oc1c(CBr)c(C)nn1C
InChIInChI=1S/C13H14BrN3O3/c1-8-4-5-10(17(18)19)6-12(8)20-13-11(7-14)9(2)15-16(13)3/h4-6H,7H2,1-3H3
InChIKeyNNEUBGNFNWCPMV-UHFFFAOYSA-N
XLogP3.63
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.63
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-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole
CID 107088261
[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 62111459
4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole
CID 61031939
4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole
CID 107089480
5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole
CID 107089446
4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole
CID 107088293
5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63991369
2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 107088099
[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol
CID 61311454
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
[5-(5-fluoro-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 102989934
4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole
CID 107500426

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole?
The IUPAC name of 4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole (CID 107088106) is 4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole?
The canonical SMILES for 4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole is Cc1ccc([N+](=O)[O-])cc1Oc1c(CBr)c(C)nn1C.
What is the InChIKey of 4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole?
The InChIKey is NNEUBGNFNWCPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-8-4-5-10(17(18)19)6-12(8)20-13-11(7-14)9(2)15-16(13)3/h4-6H,7H2,1-3H3.
What are the key properties of 4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole?
4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole has a molecular weight of 340.18 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole is sourced from PubChem (CID 107088106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).