(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate

C23H16N6O3 — CID 2369828

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C23H16N6O3/c30-22-18-10-4-5-11-20(18)25-27-29(22)15-32-23(31)19-14-28(17-8-2-1-3-9-17)26-21(19)16-7-6-12-24-13-16/h1-14H,15H2
InChIKeyFCKNOPHILWKACT-UHFFFAOYSA-N
MW424.42 g/mol
LogP2.85
Rot. Bonds5

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate (PubChem CID 2369828) has the molecular formula C23H16N6O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
PubChem CID2369828
Molecular FormulaC23H16N6O3
Molecular Weight424.42 g/mol
Exact Mass424.13
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C23H16N6O3/c30-22-18-10-4-5-11-20(18)25-27-29(22)15-32-23(31)19-14-28(17-8-2-1-3-9-17)26-21(19)16-7-6-12-24-13-16/h1-14H,15H2
InChIKeyFCKNOPHILWKACT-UHFFFAOYSA-N
XLogP2.85
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate (CID 2369828) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate is O=C(OCn1nnc2ccccc2c1=O)c1cn(-c2ccccc2)nc1-c1cccnc1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate?
The InChIKey is FCKNOPHILWKACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O3/c30-22-18-10-4-5-11-20(18)25-27-29(22)15-32-23(31)19-14-28(17-8-2-1-3-9-17)26-21(19)16-7-6-12-24-13-16/h1-14H,15H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate has a molecular weight of 424.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate is sourced from PubChem (CID 2369828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).