4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one

C22H20N6O — CID 5023421

IUPAC4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCCn1c2ccccc2c2nnc(-n3[nH]c(C)c(Cc4ccccc4)c3=O)nc21
InChIInChI=1S/C22H20N6O/c1-3-27-18-12-8-7-11-16(18)19-20(27)23-22(25-24-19)28-21(29)17(14(2)26-28)13-15-9-5-4-6-10-15/h4-12,26H,3,13H2,1-2H3
InChIKeyOZCCWPHVCXPYGJ-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.38
Rot. Bonds4

About 4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one

4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one (PubChem CID 5023421) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one
PubChem CID5023421
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCCn1c2ccccc2c2nnc(-n3[nH]c(C)c(Cc4ccccc4)c3=O)nc21
InChIInChI=1S/C22H20N6O/c1-3-27-18-12-8-7-11-16(18)19-20(27)23-22(25-24-19)28-21(29)17(14(2)26-28)13-15-9-5-4-6-10-15/h4-12,26H,3,13H2,1-2H3
InChIKeyOZCCWPHVCXPYGJ-UHFFFAOYSA-N
XLogP3.38
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one (CID 5023421) is 4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one is CCn1c2ccccc2c2nnc(-n3[nH]c(C)c(Cc4ccccc4)c3=O)nc21.
What is the InChIKey of 4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is OZCCWPHVCXPYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-3-27-18-12-8-7-11-16(18)19-20(27)23-22(25-24-19)28-21(29)17(14(2)26-28)13-15-9-5-4-6-10-15/h4-12,26H,3,13H2,1-2H3.
What are the key properties of 4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one?
4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 384.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 5023421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).