4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline

C19H21BrN6 — CID 118169364

IUPAC4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2c3nnnn3CCN2Cc2cccc(Br)c2)cc1
InChIInChI=1S/C19H21BrN6/c1-24(2)17-8-6-15(7-9-17)18-19-21-22-23-26(19)11-10-25(18)13-14-4-3-5-16(20)12-14/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyYKGFZUWYKYYZCY-UHFFFAOYSA-N
MW413.32 g/mol
LogP3.11
Rot. Bonds4

About 4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline

4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline (PubChem CID 118169364) has the molecular formula C19H21BrN6 and a molecular weight of 413.32 g/mol. Its IUPAC name is 4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline
PubChem CID118169364
Molecular FormulaC19H21BrN6
Molecular Weight413.32 g/mol
Exact Mass412.10
IUPAC Name4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2c3nnnn3CCN2Cc2cccc(Br)c2)cc1
InChIInChI=1S/C19H21BrN6/c1-24(2)17-8-6-15(7-9-17)18-19-21-22-23-26(19)11-10-25(18)13-14-4-3-5-16(20)12-14/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyYKGFZUWYKYYZCY-UHFFFAOYSA-N
XLogP3.11
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline (CID 118169364) is 4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2c3nnnn3CCN2Cc2cccc(Br)c2)cc1.
What is the InChIKey of 4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline?
The InChIKey is YKGFZUWYKYYZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6/c1-24(2)17-8-6-15(7-9-17)18-19-21-22-23-26(19)11-10-25(18)13-14-4-3-5-16(20)12-14/h3-9,12,18H,10-11,13H2,1-2H3.
What are the key properties of 4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline?
4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline has a molecular weight of 413.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(3-bromophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline is sourced from PubChem (CID 118169364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).