1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid

C33H27N3O2 — CID 123857505

IUPAC1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid
SMILESC=CC=CC=CC(c1ccccc1)(c1ccccc1)n1nc(-c2ccnc(C)c2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C33H27N3O2/c1-3-4-5-12-20-33(27-13-8-6-9-14-27,28-15-10-7-11-16-28)36-30-18-17-26(32(37)38)23-29(30)31(35-36)25-19-21-34-24(2)22-25/h3-23H,1H2,2H3,(H,37,38)
InChIKeyUFRMFXBWAWZZQC-UHFFFAOYSA-N
MW497.60 g/mol
LogP7.20
Rot. Bonds8

About 1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid

1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid (PubChem CID 123857505) has the molecular formula C33H27N3O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid
PubChem CID123857505
Molecular FormulaC33H27N3O2
Molecular Weight497.60 g/mol
Exact Mass497.21
IUPAC Name1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid
SMILESC=CC=CC=CC(c1ccccc1)(c1ccccc1)n1nc(-c2ccnc(C)c2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C33H27N3O2/c1-3-4-5-12-20-33(27-13-8-6-9-14-27,28-15-10-7-11-16-28)36-30-18-17-26(32(37)38)23-29(30)31(35-36)25-19-21-34-24(2)22-25/h3-23H,1H2,2H3,(H,37,38)
InChIKeyUFRMFXBWAWZZQC-UHFFFAOYSA-N
XLogP7.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid?
The IUPAC name of 1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid (CID 123857505) is 1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid.
What is the SMILES notation for 1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid?
The canonical SMILES for 1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid is C=CC=CC=CC(c1ccccc1)(c1ccccc1)n1nc(-c2ccnc(C)c2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid?
The InChIKey is UFRMFXBWAWZZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O2/c1-3-4-5-12-20-33(27-13-8-6-9-14-27,28-15-10-7-11-16-28)36-30-18-17-26(32(37)38)23-29(30)31(35-36)25-19-21-34-24(2)22-25/h3-23H,1H2,2H3,(H,37,38).
What are the key properties of 1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid?
1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid has a molecular weight of 497.60 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-diphenylhepta-2,4,6-trienyl)-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid is sourced from PubChem (CID 123857505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).