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

C21H19N5O3 — CID 3243491

IUPAC1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one
SMILESO=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H19N5O3/c27-19(25-11-9-24(10-12-25)18-7-3-4-8-22-18)14-26-20-15-5-1-2-6-17(15)29-21(28)16(20)13-23-26/h1-8,13H,9-12,14H2
InChIKeyMMLSPMLZXBWDEN-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.89
Rot. Bonds3

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

1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one (PubChem CID 3243491) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one
PubChem CID3243491
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one
SMILESO=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H19N5O3/c27-19(25-11-9-24(10-12-25)18-7-3-4-8-22-18)14-26-20-15-5-1-2-6-17(15)29-21(28)16(20)13-23-26/h1-8,13H,9-12,14H2
InChIKeyMMLSPMLZXBWDEN-UHFFFAOYSA-N
XLogP1.89
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.89
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 1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one (CID 3243491) is 1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one is O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one?
The InChIKey is MMLSPMLZXBWDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c27-19(25-11-9-24(10-12-25)18-7-3-4-8-22-18)14-26-20-15-5-1-2-6-17(15)29-21(28)16(20)13-23-26/h1-8,13H,9-12,14H2.
What are the key properties of 1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one?
1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one has a molecular weight of 389.42 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 3243491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).