2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole

C25H22N6OS — CID 90028196

IUPAC2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
SMILESCOc1ccc(-n2ncc(-c3nnn(Cc4ccccc4)n3)c2SCc2ccccc2)cc1
InChIInChI=1S/C25H22N6OS/c1-32-22-14-12-21(13-15-22)31-25(33-18-20-10-6-3-7-11-20)23(16-26-31)24-27-29-30(28-24)17-19-8-4-2-5-9-19/h2-16H,17-18H2,1H3
InChIKeyPBAQSKQECLZLTA-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.88
Rot. Bonds8

About 2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole

2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole (PubChem CID 90028196) has the molecular formula C25H22N6OS and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole.

Molecular Properties

Compound Name2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
PubChem CID90028196
Molecular FormulaC25H22N6OS
Molecular Weight454.56 g/mol
Exact Mass454.16
IUPAC Name2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
SMILESCOc1ccc(-n2ncc(-c3nnn(Cc4ccccc4)n3)c2SCc2ccccc2)cc1
InChIInChI=1S/C25H22N6OS/c1-32-22-14-12-21(13-15-22)31-25(33-18-20-10-6-3-7-11-20)23(16-26-31)24-27-29-30(28-24)17-19-8-4-2-5-9-19/h2-16H,17-18H2,1H3
InChIKeyPBAQSKQECLZLTA-UHFFFAOYSA-N
XLogP4.88
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole?
The IUPAC name of 2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole (CID 90028196) is 2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole.
What is the SMILES notation for 2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole?
The canonical SMILES for 2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole is COc1ccc(-n2ncc(-c3nnn(Cc4ccccc4)n3)c2SCc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole?
The InChIKey is PBAQSKQECLZLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6OS/c1-32-22-14-12-21(13-15-22)31-25(33-18-20-10-6-3-7-11-20)23(16-26-31)24-27-29-30(28-24)17-19-8-4-2-5-9-19/h2-16H,17-18H2,1H3.
What are the key properties of 2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole?
2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole has a molecular weight of 454.56 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole is sourced from PubChem (CID 90028196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).