(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

C21H22N6O3 — CID 8908004

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(C)c1cc(C(=O)OCn2nnc3ccccc3c2=O)c2cnn(C(C)C)c2n1
InChIInChI=1S/C21H22N6O3/c1-12(2)18-9-15(16-10-22-27(13(3)4)19(16)23-18)21(29)30-11-26-20(28)14-7-5-6-8-17(14)24-25-26/h5-10,12-13H,11H2,1-4H3
InChIKeyKVTARNPTVHLDTO-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.06
Rot. Bonds5

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 8908004) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID8908004
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(C)c1cc(C(=O)OCn2nnc3ccccc3c2=O)c2cnn(C(C)C)c2n1
InChIInChI=1S/C21H22N6O3/c1-12(2)18-9-15(16-10-22-27(13(3)4)19(16)23-18)21(29)30-11-26-20(28)14-7-5-6-8-17(14)24-25-26/h5-10,12-13H,11H2,1-4H3
InChIKeyKVTARNPTVHLDTO-UHFFFAOYSA-N
XLogP3.06
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907534
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940
cyanomethyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907541
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
[2-(2-acetylanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907139
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 2559101
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2367823
(7-methyl-2-oxochromen-4-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 26179573
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 30753650
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
N,1,6-tri(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 27648180

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 8908004) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is CC(C)c1cc(C(=O)OCn2nnc3ccccc3c2=O)c2cnn(C(C)C)c2n1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is KVTARNPTVHLDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-12(2)18-9-15(16-10-22-27(13(3)4)19(16)23-18)21(29)30-11-26-20(28)14-7-5-6-8-17(14)24-25-26/h5-10,12-13H,11H2,1-4H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 406.45 g/mol, XLogP of 3.06, 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 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 8908004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).