[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

C24H22N6O4 — CID 46696830

IUPAC[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
SMILESCn1ncc2c(=O)n(CCC(=O)OCC(=O)NN=C(c3ccccc3)c3ccccc3)cnc21
InChIInChI=1S/C24H22N6O4/c1-29-23-19(14-26-29)24(33)30(16-25-23)13-12-21(32)34-15-20(31)27-28-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14,16H,12-13,15H2,1H3,(H,27,31)
InChIKeyYAIIPRVOXRMRON-UHFFFAOYSA-N
MW458.48 g/mol
LogP1.63
Rot. Bonds8

About [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (PubChem CID 46696830) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
PubChem CID46696830
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
SMILESCn1ncc2c(=O)n(CCC(=O)OCC(=O)NN=C(c3ccccc3)c3ccccc3)cnc21
InChIInChI=1S/C24H22N6O4/c1-29-23-19(14-26-29)24(33)30(16-25-23)13-12-21(32)34-15-20(31)27-28-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14,16H,12-13,15H2,1H3,(H,27,31)
InChIKeyYAIIPRVOXRMRON-UHFFFAOYSA-N
XLogP1.63
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 43423148
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-phenylpropanamide
CID 17492925
N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide
CID 33147932
(2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46696831
(4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46697021
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-phenylethyl)propanamide
CID 18134744
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetohydrazide
CID 19616734
(3-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46684709
N-(2-chlorophenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16590379
(2-anilino-2-oxoethyl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate
CID 33486113
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 46809068
N-(4-acetylphenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 25399169

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The IUPAC name of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (CID 46696830) is [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.
What is the SMILES notation for [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The canonical SMILES for [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is Cn1ncc2c(=O)n(CCC(=O)OCC(=O)NN=C(c3ccccc3)c3ccccc3)cnc21.
What is the InChIKey of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The InChIKey is YAIIPRVOXRMRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-29-23-19(14-26-29)24(33)30(16-25-23)13-12-21(32)34-15-20(31)27-28-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14,16H,12-13,15H2,1H3,(H,27,31).
What are the key properties of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate has a molecular weight of 458.48 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is sourced from PubChem (CID 46696830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).