1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium

C30H24N3+ — CID 56965322

IUPAC1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium
SMILESC[n+]1cccc(C#Cc2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C30H24N3/c1-32-21-11-12-25(23-32)19-20-26-22-31-33(24-26)30(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-18,21-24H,1H3/q+1
InChIKeyLZYKUMMSEDSYCS-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.95
Rot. Bonds4

About 1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium

1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium (PubChem CID 56965322) has the molecular formula C30H24N3+ and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium
PubChem CID56965322
Molecular FormulaC30H24N3+
Molecular Weight426.54 g/mol
Exact Mass426.20
IUPAC Name1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium
SMILESC[n+]1cccc(C#Cc2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C30H24N3/c1-32-21-11-12-25(23-32)19-20-26-22-31-33(24-26)30(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-18,21-24H,1H3/q+1
InChIKeyLZYKUMMSEDSYCS-UHFFFAOYSA-N
XLogP4.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide
CID 56965329
4-ethynyl-1-tritylpyrazole
CID 118032517
4-[2-(4-pentylphenyl)ethynyl]-1-tritylpyrazole
CID 86065978
4-iodo-1-tritylpyrazole
CID 15324479
(1-tritylpyrazol-4-yl) acetate
CID 174736849
4-thiophen-2-yl-1-tritylpyrazole
CID 101417607
4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride
CID 158182364
butyl-dimethyl-(1-tritylpyrazol-4-yl)oxysilane
CID 67601501
1-methyl-3-(trifluoromethyl)pyridin-1-ium iodide
CID 44890101
1-tert-butylpyrazole-4-carbonitrile
CID 10953684
3-methyl-1-tritylpyrazole
CID 71182235
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium?
The IUPAC name of 1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium (CID 56965322) is 1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium is C[n+]1cccc(C#Cc2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c1.
What is the InChIKey of 1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium?
The InChIKey is LZYKUMMSEDSYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N3/c1-32-21-11-12-25(23-32)19-20-26-22-31-33(24-26)30(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-18,21-24H,1H3/q+1.
What are the key properties of 1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium?
1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium has a molecular weight of 426.54 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium is sourced from PubChem (CID 56965322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).