5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole

C18H13BrCl2N6O — CID 90029730

IUPAC5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
SMILESCOc1ccc(Cn2nnc(-c3cnn(-c4cc(Cl)cc(Cl)c4)c3Br)n2)cc1
InChIInChI=1S/C18H13BrCl2N6O/c1-28-15-4-2-11(3-5-15)10-26-24-18(23-25-26)16-9-22-27(17(16)19)14-7-12(20)6-13(21)8-14/h2-9H,10H2,1H3
InChIKeyLFXMAOYAZHIDFV-UHFFFAOYSA-N
MW480.15 g/mol
LogP4.65
Rot. Bonds5

About 5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole

5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole (PubChem CID 90029730) has the molecular formula C18H13BrCl2N6O and a molecular weight of 480.15 g/mol. Its IUPAC name is 5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
PubChem CID90029730
Molecular FormulaC18H13BrCl2N6O
Molecular Weight480.15 g/mol
Exact Mass477.97
IUPAC Name5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
SMILESCOc1ccc(Cn2nnc(-c3cnn(-c4cc(Cl)cc(Cl)c4)c3Br)n2)cc1
InChIInChI=1S/C18H13BrCl2N6O/c1-28-15-4-2-11(3-5-15)10-26-24-18(23-25-26)16-9-22-27(17(16)19)14-7-12(20)6-13(21)8-14/h2-9H,10H2,1H3
InChIKeyLFXMAOYAZHIDFV-UHFFFAOYSA-N
XLogP4.65
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.15
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
The IUPAC name of 5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole (CID 90029730) is 5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole.
What is the SMILES notation for 5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
The canonical SMILES for 5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole is COc1ccc(Cn2nnc(-c3cnn(-c4cc(Cl)cc(Cl)c4)c3Br)n2)cc1.
What is the InChIKey of 5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
The InChIKey is LFXMAOYAZHIDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2N6O/c1-28-15-4-2-11(3-5-15)10-26-24-18(23-25-26)16-9-22-27(17(16)19)14-7-12(20)6-13(21)8-14/h2-9H,10H2,1H3.
What are the key properties of 5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole?
5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole has a molecular weight of 480.15 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole is sourced from PubChem (CID 90029730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).