4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid

C40H30N4O2 — CID 58612151

IUPAC4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid
SMILESCc1cccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccnc(-c3ccc(C(=O)O)cc3)c2)n1
InChIInChI=1S/C40H30N4O2/c1-28-12-11-19-36(42-28)38-35(31-24-25-41-37(26-31)29-20-22-30(23-21-29)39(45)46)27-44(43-38)40(32-13-5-2-6-14-32,33-15-7-3-8-16-33)34-17-9-4-10-18-34/h2-27H,1H3,(H,45,46)
InChIKeyMMEZUGQUUAYCMA-UHFFFAOYSA-N
MW598.71 g/mol
LogP8.52
Rot. Bonds8

About 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid

4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid (PubChem CID 58612151) has the molecular formula C40H30N4O2 and a molecular weight of 598.71 g/mol. Its IUPAC name is 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid
PubChem CID58612151
Molecular FormulaC40H30N4O2
Molecular Weight598.71 g/mol
Exact Mass598.24
IUPAC Name4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid
SMILESCc1cccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccnc(-c3ccc(C(=O)O)cc3)c2)n1
InChIInChI=1S/C40H30N4O2/c1-28-12-11-19-36(42-28)38-35(31-24-25-41-37(26-31)29-20-22-30(23-21-29)39(45)46)27-44(43-38)40(32-13-5-2-6-14-32,33-15-7-3-8-16-33)34-17-9-4-10-18-34/h2-27H,1H3,(H,45,46)
InChIKeyMMEZUGQUUAYCMA-UHFFFAOYSA-N
XLogP8.52
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid (CID 58612151) is 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid is Cc1cccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccnc(-c3ccc(C(=O)O)cc3)c2)n1.
What is the InChIKey of 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid?
The InChIKey is MMEZUGQUUAYCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4O2/c1-28-12-11-19-36(42-28)38-35(31-24-25-41-37(26-31)29-20-22-30(23-21-29)39(45)46)27-44(43-38)40(32-13-5-2-6-14-32,33-15-7-3-8-16-33)34-17-9-4-10-18-34/h2-27H,1H3,(H,45,46).
What are the key properties of 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid?
4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid has a molecular weight of 598.71 g/mol, XLogP of 8.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 58612151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).