ethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one

C15H16N2O3 — CID 91292022

IUPACethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one
SMILESCC.CC(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIInChI=1S/C13H10N2O3.C2H6/c1-8(16)7-15-12-9-4-2-3-5-11(9)18-13(17)10(12)6-14-15;1-2/h2-6H,7H2,1H3;1-2H3
InChIKeyAOPLAAGCBRZVAU-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.76
Rot. Bonds2

About ethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one

ethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one (PubChem CID 91292022) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Nameethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one
PubChem CID91292022
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Nameethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one
SMILESCC.CC(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIInChI=1S/C13H10N2O3.C2H6/c1-8(16)7-15-12-9-4-2-3-5-11(9)18-13(17)10(12)6-14-15;1-2/h2-6H,7H2,1H3;1-2H3
InChIKeyAOPLAAGCBRZVAU-UHFFFAOYSA-N
XLogP2.76
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one?
The IUPAC name of ethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one (CID 91292022) is ethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for ethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for ethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one is CC.CC(=O)Cn1ncc2c(=O)oc3ccccc3c21.
What is the InChIKey of ethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one?
The InChIKey is AOPLAAGCBRZVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3.C2H6/c1-8(16)7-15-12-9-4-2-3-5-11(9)18-13(17)10(12)6-14-15;1-2/h2-6H,7H2,1H3;1-2H3.
What are the key properties of ethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one?
ethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one has a molecular weight of 272.30 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-oxopropyl)chromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 91292022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).