3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid

C43H31N3O3 — CID 90692772

IUPAC3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]n(-c2ccccc2)c(=O)c1C=C=Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C43H31N3O3/c47-42-40(41(43(48)49)44-46(42)39-16-8-3-9-17-39)18-10-11-31-19-25-36(26-20-31)45(37-27-21-34(22-28-37)32-12-4-1-5-13-32)38-29-23-35(24-30-38)33-14-6-2-7-15-33/h1-9,11-30,44H,(H,48,49)
InChIKeyINYTXZWNQLZASI-UHFFFAOYSA-N
MW637.74 g/mol
LogP9.99
Rot. Bonds9

About 3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid

3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 90692772) has the molecular formula C43H31N3O3 and a molecular weight of 637.74 g/mol. Its IUPAC name is 3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid
PubChem CID90692772
Molecular FormulaC43H31N3O3
Molecular Weight637.74 g/mol
Exact Mass637.24
IUPAC Name3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]n(-c2ccccc2)c(=O)c1C=C=Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C43H31N3O3/c47-42-40(41(43(48)49)44-46(42)39-16-8-3-9-17-39)18-10-11-31-19-25-36(26-20-31)45(37-27-21-34(22-28-37)32-12-4-1-5-13-32)38-29-23-35(24-30-38)33-14-6-2-7-15-33/h1-9,11-30,44H,(H,48,49)
InChIKeyINYTXZWNQLZASI-UHFFFAOYSA-N
XLogP9.99
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid (CID 90692772) is 3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]n(-c2ccccc2)c(=O)c1C=C=Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is INYTXZWNQLZASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3O3/c47-42-40(41(43(48)49)44-46(42)39-16-8-3-9-17-39)18-10-11-31-19-25-36(26-20-31)45(37-27-21-34(22-28-37)32-12-4-1-5-13-32)38-29-23-35(24-30-38)33-14-6-2-7-15-33/h1-9,11-30,44H,(H,48,49).
What are the key properties of 3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid?
3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 637.74 g/mol, XLogP of 9.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenyl-4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 90692772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).