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

C19H14N4O3 — CID 135895253

IUPAC1-[6-(2-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1ccccc1-c1ccc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c2c1
InChIInChI=1S/C19H14N4O3/c1-11-4-2-3-5-14(11)12-6-7-16-15(8-12)17(24)22-19(21-16)23-10-13(9-20-23)18(25)26/h2-10H,1H3,(H,25,26)(H,21,22,24)
InChIKeyJXDODMNRELBPSL-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.78
Rot. Bonds3

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

1-[6-(2-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 135895253) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-[6-(2-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(2-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID135895253
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name1-[6-(2-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1ccccc1-c1ccc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c2c1
InChIInChI=1S/C19H14N4O3/c1-11-4-2-3-5-14(11)12-6-7-16-15(8-12)17(24)22-19(21-16)23-10-13(9-20-23)18(25)26/h2-10H,1H3,(H,25,26)(H,21,22,24)
InChIKeyJXDODMNRELBPSL-UHFFFAOYSA-N
XLogP2.78
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-(2-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid (CID 135895253) is 1-[6-(2-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-(2-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-(2-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid is Cc1ccccc1-c1ccc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c2c1.
What is the InChIKey of 1-[6-(2-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is JXDODMNRELBPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c1-11-4-2-3-5-14(11)12-6-7-16-15(8-12)17(24)22-19(21-16)23-10-13(9-20-23)18(25)26/h2-10H,1H3,(H,25,26)(H,21,22,24).
What are the key properties of 1-[6-(2-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[6-(2-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 346.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 135895253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).