1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole

C27H29N6+ — CID 102114467

IUPAC1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C(c2ccc(-n3cc[n+](Cc4ccccc4)c3)cc2)n2nc(C)cc2C)n1
InChIInChI=1S/C27H29N6/c1-20-16-22(3)32(28-20)27(33-23(4)17-21(2)29-33)25-10-12-26(13-11-25)31-15-14-30(19-31)18-24-8-6-5-7-9-24/h5-17,19,27H,18H2,1-4H3/q+1
InChIKeyPUXWUGWAUGEOLD-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.53
Rot. Bonds6

About 1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole

1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole (PubChem CID 102114467) has the molecular formula C27H29N6+ and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole
PubChem CID102114467
Molecular FormulaC27H29N6+
Molecular Weight437.57 g/mol
Exact Mass437.24
IUPAC Name1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C(c2ccc(-n3cc[n+](Cc4ccccc4)c3)cc2)n2nc(C)cc2C)n1
InChIInChI=1S/C27H29N6/c1-20-16-22(3)32(28-20)27(33-23(4)17-21(2)29-33)25-10-12-26(13-11-25)31-15-14-30(19-31)18-24-8-6-5-7-9-24/h5-17,19,27H,18H2,1-4H3/q+1
InChIKeyPUXWUGWAUGEOLD-UHFFFAOYSA-N
XLogP4.53
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole (CID 102114467) is 1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole is Cc1cc(C)n(C(c2ccc(-n3cc[n+](Cc4ccccc4)c3)cc2)n2nc(C)cc2C)n1.
What is the InChIKey of 1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole?
The InChIKey is PUXWUGWAUGEOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N6/c1-20-16-22(3)32(28-20)27(33-23(4)17-21(2)29-33)25-10-12-26(13-11-25)31-15-14-30(19-31)18-24-8-6-5-7-9-24/h5-17,19,27H,18H2,1-4H3/q+1.
What are the key properties of 1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole?
1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole has a molecular weight of 437.57 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 102114467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).