4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole

C13H14BrN3O4 — CID 83004087

IUPAC4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole
SMILESCOc1cc(-n2nc(C)c(Br)c2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H14BrN3O4/c1-7-13(14)8(2)16(15-7)9-5-11(20-3)12(21-4)6-10(9)17(18)19/h5-6H,1-4H3
InChIKeyPSAVFPVVIAXBKQ-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.18
Rot. Bonds4

About 4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole

4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole (PubChem CID 83004087) has the molecular formula C13H14BrN3O4 and a molecular weight of 356.18 g/mol. Its IUPAC name is 4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole
PubChem CID83004087
Molecular FormulaC13H14BrN3O4
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole
SMILESCOc1cc(-n2nc(C)c(Br)c2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H14BrN3O4/c1-7-13(14)8(2)16(15-7)9-5-11(20-3)12(21-4)6-10(9)17(18)19/h5-6H,1-4H3
InChIKeyPSAVFPVVIAXBKQ-UHFFFAOYSA-N
XLogP3.18
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

4-bromo-1-(5-bromo-2-nitrophenyl)-3,5-dimethylpyrazole
CID 65343683
4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole
CID 66081126
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline
CID 55080397
1-(4,5-dimethoxy-2-nitrophenyl)pyrazole
CID 83008145
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline
CID 103964827
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-5-nitropyridine
CID 62475881
1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid
CID 83004258
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539
1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
2-bromo-3,6-dimethoxy-5-nitropyridine
CID 172541269
5-bromo-6-methoxy-3-methyl-8-nitroquinoline
CID 119092933

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole (CID 83004087) is 4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole is COc1cc(-n2nc(C)c(Br)c2C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole?
The InChIKey is PSAVFPVVIAXBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4/c1-7-13(14)8(2)16(15-7)9-5-11(20-3)12(21-4)6-10(9)17(18)19/h5-6H,1-4H3.
What are the key properties of 4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole?
4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole has a molecular weight of 356.18 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 83004087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).