8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one

C22H21N5O3 — CID 5308368

IUPAC8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one
SMILESCc1ccc2oc(=O)c3cnn(CC(=O)N4CCN(c5ccccn5)CC4)c3c2c1
InChIInChI=1S/C22H21N5O3/c1-15-5-6-18-16(12-15)21-17(22(29)30-18)13-24-27(21)14-20(28)26-10-8-25(9-11-26)19-4-2-3-7-23-19/h2-7,12-13H,8-11,14H2,1H3
InChIKeyJMHFCSDYGXDBMP-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.19
Rot. Bonds3

About 8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one

8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one (PubChem CID 5308368) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one
PubChem CID5308368
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one
SMILESCc1ccc2oc(=O)c3cnn(CC(=O)N4CCN(c5ccccn5)CC4)c3c2c1
InChIInChI=1S/C22H21N5O3/c1-15-5-6-18-16(12-15)21-17(22(29)30-18)13-24-27(21)14-20(28)26-10-8-25(9-11-26)19-4-2-3-7-23-19/h2-7,12-13H,8-11,14H2,1H3
InChIKeyJMHFCSDYGXDBMP-UHFFFAOYSA-N
XLogP2.19
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one (CID 5308368) is 8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one is Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCN(c5ccccn5)CC4)c3c2c1.
What is the InChIKey of 8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one?
The InChIKey is JMHFCSDYGXDBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-15-5-6-18-16(12-15)21-17(22(29)30-18)13-24-27(21)14-20(28)26-10-8-25(9-11-26)19-4-2-3-7-23-19/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one?
8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one has a molecular weight of 403.44 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 5308368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).