3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide

C18H19BrN6 — CID 87126124

IUPAC3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide
SMILESCc1cn(N2N=C(c3ccccc3)[NH2+]N2c2ccccc2)nc1C.[Br-]
InChIInChI=1S/C18H18N6.BrH/c1-14-13-22(19-15(14)2)24-21-18(16-9-5-3-6-10-16)20-23(24)17-11-7-4-8-12-17;/h3-13H,1-2H3,(H,20,21);1H
InChIKeyWJBVSQDRAGDORZ-UHFFFAOYSA-N
MW399.30 g/mol
LogP-1.28
Rot. Bonds3

About 3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide

3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide (PubChem CID 87126124) has the molecular formula C18H19BrN6 and a molecular weight of 399.30 g/mol. Its IUPAC name is 3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide.

Molecular Properties

Compound Name3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide
PubChem CID87126124
Molecular FormulaC18H19BrN6
Molecular Weight399.30 g/mol
Exact Mass398.09
IUPAC Name3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide
SMILESCc1cn(N2N=C(c3ccccc3)[NH2+]N2c2ccccc2)nc1C.[Br-]
InChIInChI=1S/C18H18N6.BrH/c1-14-13-22(19-15(14)2)24-21-18(16-9-5-3-6-10-16)20-23(24)17-11-7-4-8-12-17;/h3-13H,1-2H3,(H,20,21);1H
InChIKeyWJBVSQDRAGDORZ-UHFFFAOYSA-N
XLogP-1.28
TPSA53.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-1H-pyrazole
CID 17155
5-benzhydryl-1H-pyrazole
CID 2806015
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CID 283921
3-(1H-Pyrazol-3-yl)aniline
CID 2735398
5-(4-methylphenyl)-1H-pyrazole
CID 2725023
2-(1H-Pyrazol-5-yl)aniline
CID 257424
4-(1H-pyrazol-3-yl)aniline
CID 2735399
5-benzyl-1H-pyrazole
CID 4416282
3,4-Diphenylpyrazole
CID 301743
N'-[4-(1H-pyrazol-5-yl)phenyl]ethanimidamide;hydrobromide
CID 45261207
(3R)-3-methyl-4-phenyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]but-1-en-2-amine
CID 136244258
2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride
CID 171350569

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide?
The IUPAC name of 3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide (CID 87126124) is 3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide.
What is the SMILES notation for 3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide?
The canonical SMILES for 3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide is Cc1cn(N2N=C(c3ccccc3)[NH2+]N2c2ccccc2)nc1C.[Br-].
What is the InChIKey of 3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide?
The InChIKey is WJBVSQDRAGDORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6.BrH/c1-14-13-22(19-15(14)2)24-21-18(16-9-5-3-6-10-16)20-23(24)17-11-7-4-8-12-17;/h3-13H,1-2H3,(H,20,21);1H.
What are the key properties of 3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide?
3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide has a molecular weight of 399.30 g/mol, XLogP of -1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpyrazol-1-yl)-2,5-diphenyl-1H-tetrazol-1-ium bromide is sourced from PubChem (CID 87126124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).