1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid

C24H16N4O4 — CID 135895281

IUPAC1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3ccc(Oc4cccc(-c5ccccc5)c4)cc3c(=O)[nH]2)c1
InChIInChI=1S/C24H16N4O4/c29-22-20-12-19(32-18-8-4-7-16(11-18)15-5-2-1-3-6-15)9-10-21(20)26-24(27-22)28-14-17(13-25-28)23(30)31/h1-14H,(H,30,31)(H,26,27,29)
InChIKeyBGTFDKOWCHHRFP-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.27
Rot. Bonds5

About 1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid

1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 135895281) has the molecular formula C24H16N4O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID135895281
Molecular FormulaC24H16N4O4
Molecular Weight424.42 g/mol
Exact Mass424.12
IUPAC Name1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3ccc(Oc4cccc(-c5ccccc5)c4)cc3c(=O)[nH]2)c1
InChIInChI=1S/C24H16N4O4/c29-22-20-12-19(32-18-8-4-7-16(11-18)15-5-2-1-3-6-15)9-10-21(20)26-24(27-22)28-14-17(13-25-28)23(30)31/h1-14H,(H,30,31)(H,26,27,29)
InChIKeyBGTFDKOWCHHRFP-UHFFFAOYSA-N
XLogP4.27
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid (CID 135895281) is 1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3ccc(Oc4cccc(-c5ccccc5)c4)cc3c(=O)[nH]2)c1.
What is the InChIKey of 1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is BGTFDKOWCHHRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O4/c29-22-20-12-19(32-18-8-4-7-16(11-18)15-5-2-1-3-6-15)9-10-21(20)26-24(27-22)28-14-17(13-25-28)23(30)31/h1-14H,(H,30,31)(H,26,27,29).
What are the key properties of 1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 424.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 135895281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).