1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid

C12H9N5O3 — CID 3076449

IUPAC1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1-n1nnc2ccccc2c1=O
InChIInChI=1S/C12H9N5O3/c1-16-10(8(6-13-16)12(19)20)17-11(18)7-4-2-3-5-9(7)14-15-17/h2-6H,1H3,(H,19,20)
InChIKeyJPQIMBCJRPLOFL-UHFFFAOYSA-N
MW271.24 g/mol
LogP0.21
Rot. Bonds2

About 1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid

1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid (PubChem CID 3076449) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid
PubChem CID3076449
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1-n1nnc2ccccc2c1=O
InChIInChI=1S/C12H9N5O3/c1-16-10(8(6-13-16)12(19)20)17-11(18)7-4-2-3-5-9(7)14-15-17/h2-6H,1H3,(H,19,20)
InChIKeyJPQIMBCJRPLOFL-UHFFFAOYSA-N
XLogP0.21
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid (CID 3076449) is 1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1-n1nnc2ccccc2c1=O.
What is the InChIKey of 1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid?
The InChIKey is JPQIMBCJRPLOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c1-16-10(8(6-13-16)12(19)20)17-11(18)7-4-2-3-5-9(7)14-15-17/h2-6H,1H3,(H,19,20).
What are the key properties of 1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid?
1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid has a molecular weight of 271.24 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-oxo-1,2,3-benzotriazin-3-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 3076449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).