1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid

C13H10N4O3 — CID 3076453

IUPAC1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1-n1cnc2ccccc2c1=O
InChIInChI=1S/C13H10N4O3/c1-16-11(9(6-15-16)13(19)20)17-7-14-10-5-3-2-4-8(10)12(17)18/h2-7H,1H3,(H,19,20)
InChIKeyKORYAOHVFSREKV-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.82
Rot. Bonds2

About 1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid

1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid (PubChem CID 3076453) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid
PubChem CID3076453
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1-n1cnc2ccccc2c1=O
InChIInChI=1S/C13H10N4O3/c1-16-11(9(6-15-16)13(19)20)17-7-14-10-5-3-2-4-8(10)12(17)18/h2-7H,1H3,(H,19,20)
InChIKeyKORYAOHVFSREKV-UHFFFAOYSA-N
XLogP0.82
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-oxo-6-o-tolyl-3,4-dihydro-quinazolin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 135895253
4(3H)-Quinazolinone, 3-(1-methyl-1H-pyrazol-5-yl)-
CID 63995
Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-4-oxoquinazolin-3-yl)-1-methyl-, ethyl ester
CID 3064533
Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-2-methyl-4-oxoquinazolin-3-yl)-1-methyl-, ethyl ester, monohydrate
CID 3064534
Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-2-ethyl-4-oxoquinazolin-3-yl)-1-methyl-, ethyl ester
CID 3064535
Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-4-oxoquinazolin-3-yl)-1-phenyl-, ethyl ester
CID 3064536
Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-2-methyl-4-oxoquinazolin-3-yl)-1-phenyl-, ethyl ester
CID 3064537
Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-2-ethyl-4-oxoquinazolin-3-yl)-1-phenyl-, ethyl ester
CID 3064538
3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 13676798
4(3H)-Quinazolinone, 3-(1-phenyl-1H-pyrazol-5-yl)-
CID 63190
1H-Pyrazole-4-acetic acid, 1-methyl-5-(4-oxo-3(4H)-quinazolinyl)-, ethyl ester
CID 3074666
1H-Pyrazole-4-acetic acid, 1-methyl-5-(2-methyl-4-oxo-3(4H)-quinazolinyl)-, ethyl ester
CID 3074667

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid (CID 3076453) is 1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1-n1cnc2ccccc2c1=O.
What is the InChIKey of 1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid?
The InChIKey is KORYAOHVFSREKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-16-11(9(6-15-16)13(19)20)17-7-14-10-5-3-2-4-8(10)12(17)18/h2-7H,1H3,(H,19,20).
What are the key properties of 1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid?
1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid has a molecular weight of 270.25 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-oxoquinazolin-3-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 3076453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).