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

C18H16BrClN6O — CID 154466327

IUPAC5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
SMILESCOc1ccc(CN2NNN=C2c2cnn(-c3ccc(Cl)cc3)c2Br)cc1
InChIInChI=1S/C18H16BrClN6O/c1-27-15-8-2-12(3-9-15)11-25-18(22-23-24-25)16-10-21-26(17(16)19)14-6-4-13(20)5-7-14/h2-10,23-24H,11H2,1H3
InChIKeyYTLIRSIWESNPPE-UHFFFAOYSA-N
MW447.72 g/mol
LogP3.48
Rot. Bonds5

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

5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole (PubChem CID 154466327) has the molecular formula C18H16BrClN6O and a molecular weight of 447.72 g/mol. Its IUPAC name is 5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole.

Molecular Properties

Compound Name5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
PubChem CID154466327
Molecular FormulaC18H16BrClN6O
Molecular Weight447.72 g/mol
Exact Mass446.03
IUPAC Name5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
SMILESCOc1ccc(CN2NNN=C2c2cnn(-c3ccc(Cl)cc3)c2Br)cc1
InChIInChI=1S/C18H16BrClN6O/c1-27-15-8-2-12(3-9-15)11-25-18(22-23-24-25)16-10-21-26(17(16)19)14-6-4-13(20)5-7-14/h2-10,23-24H,11H2,1H3
InChIKeyYTLIRSIWESNPPE-UHFFFAOYSA-N
XLogP3.48
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.72
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 90030538
5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 90029721
2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
CID 90028483
5-[5-bromo-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90029730
[5-bromo-1-(4-methoxyphenyl)pyrazol-4-yl]methanamine
CID 115051853
2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
CID 90034148
2-benzyl-5-[5-chloro-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
CID 154466290
5-[1-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90029387
5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90021371
N-[2-(4-chlorophenyl)ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 91440664
5-(5-bromo-1-ethylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 90021074
1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole
CID 90034157

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole?
The IUPAC name of 5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole (CID 154466327) is 5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole.
What is the SMILES notation for 5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole?
The canonical SMILES for 5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole is COc1ccc(CN2NNN=C2c2cnn(-c3ccc(Cl)cc3)c2Br)cc1.
What is the InChIKey of 5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole?
The InChIKey is YTLIRSIWESNPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN6O/c1-27-15-8-2-12(3-9-15)11-25-18(22-23-24-25)16-10-21-26(17(16)19)14-6-4-13(20)5-7-14/h2-10,23-24H,11H2,1H3.
What are the key properties of 5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole?
5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole has a molecular weight of 447.72 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole is sourced from PubChem (CID 154466327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).