3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole

C20H20Br2N2O4 — CID 10553787

IUPAC3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole
SMILESCOc1cc(Br)c(-c2cn(C)nc2-c2cc(OC)c(OC)cc2Br)cc1OC
InChIInChI=1S/C20H20Br2N2O4/c1-24-10-13(11-6-16(25-2)18(27-4)8-14(11)21)20(23-24)12-7-17(26-3)19(28-5)9-15(12)22/h6-10H,1-5H3
InChIKeyLJPKAZSIAGHJPA-UHFFFAOYSA-N
MW512.20 g/mol
LogP5.31
Rot. Bonds6

About 3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole

3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole (PubChem CID 10553787) has the molecular formula C20H20Br2N2O4 and a molecular weight of 512.20 g/mol. Its IUPAC name is 3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole.

Molecular Properties

Compound Name3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole
PubChem CID10553787
Molecular FormulaC20H20Br2N2O4
Molecular Weight512.20 g/mol
Exact Mass509.98
IUPAC Name3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole
SMILESCOc1cc(Br)c(-c2cn(C)nc2-c2cc(OC)c(OC)cc2Br)cc1OC
InChIInChI=1S/C20H20Br2N2O4/c1-24-10-13(11-6-16(25-2)18(27-4)8-14(11)21)20(23-24)12-7-17(26-3)19(28-5)9-15(12)22/h6-10H,1-5H3
InChIKeyLJPKAZSIAGHJPA-UHFFFAOYSA-N
XLogP5.31
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.20
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-bromo-4,5-dimethoxyphenyl)pyrazin-2-amine
CID 112559128
3-(2,5-dibromo-4-methoxyphenoxy)-1-methylpyrazol-4-amine
CID 103079192
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539
4,5-bis(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazole
CID 10767664
[2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid
CID 135042244
6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one
CID 141131705
[3-(2-methoxyphenyl)-1-methylpyrazol-4-yl]methanamine
CID 39095734
1,4-dibromo-2-chloro-5-methoxybenzene
CID 50997851
5-methoxy-2-methyl-4H-indeno[1,2-c]pyrazole
CID 67507483
4-(5-amino-1-methylpyrazol-3-yl)-5-bromo-2-methoxyphenol
CID 136966320
[4,5-dimethoxy-2-(1-methyl-3-propylpyrazol-4-yl)phenyl]methanamine
CID 66009735
6-methoxy-2-methyl-4,5-dihydrobenzo[g]indazole
CID 67506441

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole?
The IUPAC name of 3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole (CID 10553787) is 3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole.
What is the SMILES notation for 3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole?
The canonical SMILES for 3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole is COc1cc(Br)c(-c2cn(C)nc2-c2cc(OC)c(OC)cc2Br)cc1OC.
What is the InChIKey of 3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole?
The InChIKey is LJPKAZSIAGHJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2N2O4/c1-24-10-13(11-6-16(25-2)18(27-4)8-14(11)21)20(23-24)12-7-17(26-3)19(28-5)9-15(12)22/h6-10H,1-5H3.
What are the key properties of 3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole?
3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole has a molecular weight of 512.20 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole is sourced from PubChem (CID 10553787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).