2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid

C35H26N4O5 — CID 169406295

IUPAC2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(-c3ccn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c1C(=O)O
InChIInChI=1S/C35H26N4O5/c36-31-29(33(41)42)28(30(34(43)44)32(40)37-31)23-18-16-22(17-19-23)27-20-21-39(38-27)35(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-21H,(H,41,42)(H,43,44)(H3,36,37,40)
InChIKeyLTWBWGLPLPGECT-UHFFFAOYSA-N
MW582.62 g/mol
LogP5.72
Rot. Bonds8

About 2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid

2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406295) has the molecular formula C35H26N4O5 and a molecular weight of 582.62 g/mol. Its IUPAC name is 2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406295
Molecular FormulaC35H26N4O5
Molecular Weight582.62 g/mol
Exact Mass582.19
IUPAC Name2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(-c3ccn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c1C(=O)O
InChIInChI=1S/C35H26N4O5/c36-31-29(33(41)42)28(30(34(43)44)32(40)37-31)23-18-16-22(17-19-23)27-20-21-39(38-27)35(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-21H,(H,41,42)(H,43,44)(H3,36,37,40)
InChIKeyLTWBWGLPLPGECT-UHFFFAOYSA-N
XLogP5.72
TPSA151.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid (CID 169406295) is 2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2ccc(-c3ccn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c1C(=O)O.
What is the InChIKey of 2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is LTWBWGLPLPGECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4O5/c36-31-29(33(41)42)28(30(34(43)44)32(40)37-31)23-18-16-22(17-19-23)27-20-21-39(38-27)35(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-21H,(H,41,42)(H,43,44)(H3,36,37,40).
What are the key properties of 2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 582.62 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-oxo-4-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).