2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine

C33H25BrN4 — CID 58612161

IUPAC2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine
SMILESCc1cccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccnc(Br)c2)n1
InChIInChI=1S/C33H25BrN4/c1-24-12-11-19-30(36-24)32-29(25-20-21-35-31(34)22-25)23-38(37-32)33(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-23H,1H3
InChIKeyBFFJBDMFOFAEFK-UHFFFAOYSA-N
MW557.50 g/mol
LogP7.92
Rot. Bonds6

About 2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine

2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine (PubChem CID 58612161) has the molecular formula C33H25BrN4 and a molecular weight of 557.50 g/mol. Its IUPAC name is 2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine.

Molecular Properties

Compound Name2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine
PubChem CID58612161
Molecular FormulaC33H25BrN4
Molecular Weight557.50 g/mol
Exact Mass556.13
IUPAC Name2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine
SMILESCc1cccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccnc(Br)c2)n1
InChIInChI=1S/C33H25BrN4/c1-24-12-11-19-30(36-24)32-29(25-20-21-35-31(34)22-25)23-38(37-32)33(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-23H,1H3
InChIKeyBFFJBDMFOFAEFK-UHFFFAOYSA-N
XLogP7.92
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.50
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine?
The IUPAC name of 2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine (CID 58612161) is 2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine.
What is the SMILES notation for 2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine?
The canonical SMILES for 2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine is Cc1cccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccnc(Br)c2)n1.
What is the InChIKey of 2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine?
The InChIKey is BFFJBDMFOFAEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrN4/c1-24-12-11-19-30(36-24)32-29(25-20-21-35-31(34)22-25)23-38(37-32)33(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-23H,1H3.
What are the key properties of 2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine?
2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine has a molecular weight of 557.50 g/mol, XLogP of 7.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]pyridine is sourced from PubChem (CID 58612161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).