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

C17H11N5O3 — CID 3076450

IUPAC5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2)c1-n1nnc2ccccc2c1=O
InChIInChI=1S/C17H11N5O3/c23-16-12-8-4-5-9-14(12)19-20-22(16)15-13(17(24)25)10-18-21(15)11-6-2-1-3-7-11/h1-10H,(H,24,25)
InChIKeyBKVXXBLDDKDRIT-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.66
Rot. Bonds3

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

5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid (PubChem CID 3076450) has the molecular formula C17H11N5O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid
PubChem CID3076450
Molecular FormulaC17H11N5O3
Molecular Weight333.31 g/mol
Exact Mass333.09
IUPAC Name5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2)c1-n1nnc2ccccc2c1=O
InChIInChI=1S/C17H11N5O3/c23-16-12-8-4-5-9-14(12)19-20-22(16)15-13(17(24)25)10-18-21(15)11-6-2-1-3-7-11/h1-10H,(H,24,25)
InChIKeyBKVXXBLDDKDRIT-UHFFFAOYSA-N
XLogP1.66
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid (CID 3076450) is 5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccccc2)c1-n1nnc2ccccc2c1=O.
What is the InChIKey of 5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is BKVXXBLDDKDRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O3/c23-16-12-8-4-5-9-14(12)19-20-22(16)15-13(17(24)25)10-18-21(15)11-6-2-1-3-7-11/h1-10H,(H,24,25).
What are the key properties of 5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid?
5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 333.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-oxo-1,2,3-benzotriazin-3-yl)-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3076450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).