7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine

C20H22BrN5O — CID 118169398

IUPAC7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine
SMILESCC(C)Oc1ccc(C2c3nnnn3CCN2Cc2cccc(Br)c2)cc1
InChIInChI=1S/C20H22BrN5O/c1-14(2)27-18-8-6-16(7-9-18)19-20-22-23-24-26(20)11-10-25(19)13-15-4-3-5-17(21)12-15/h3-9,12,14,19H,10-11,13H2,1-2H3
InChIKeyWBEIBCRNUAVDDW-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.83
Rot. Bonds5

About 7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine

7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine (PubChem CID 118169398) has the molecular formula C20H22BrN5O and a molecular weight of 428.33 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine
PubChem CID118169398
Molecular FormulaC20H22BrN5O
Molecular Weight428.33 g/mol
Exact Mass427.10
IUPAC Name7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine
SMILESCC(C)Oc1ccc(C2c3nnnn3CCN2Cc2cccc(Br)c2)cc1
InChIInChI=1S/C20H22BrN5O/c1-14(2)27-18-8-6-16(7-9-18)19-20-22-23-24-26(20)11-10-25(19)13-15-4-3-5-17(21)12-15/h3-9,12,14,19H,10-11,13H2,1-2H3
InChIKeyWBEIBCRNUAVDDW-UHFFFAOYSA-N
XLogP3.83
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine (CID 118169398) is 7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine is CC(C)Oc1ccc(C2c3nnnn3CCN2Cc2cccc(Br)c2)cc1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine?
The InChIKey is WBEIBCRNUAVDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O/c1-14(2)27-18-8-6-16(7-9-18)19-20-22-23-24-26(20)11-10-25(19)13-15-4-3-5-17(21)12-15/h3-9,12,14,19H,10-11,13H2,1-2H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine?
7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine has a molecular weight of 428.33 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-(4-propan-2-yloxyphenyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine is sourced from PubChem (CID 118169398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).