1,3-diphenylchromeno[3,4-d]pyrazol-4-one

C22H14N2O2 — CID 13448492

IUPAC1,3-diphenylchromeno[3,4-d]pyrazol-4-one
SMILESO=c1oc2ccccc2c2c1c(-c1ccccc1)nn2-c1ccccc1
InChIInChI=1S/C22H14N2O2/c25-22-19-20(15-9-3-1-4-10-15)23-24(16-11-5-2-6-12-16)21(19)17-13-7-8-14-18(17)26-22/h1-14H
InChIKeyZPXTZMAWXDLUOO-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.80
Rot. Bonds2

About 1,3-diphenylchromeno[3,4-d]pyrazol-4-one

1,3-diphenylchromeno[3,4-d]pyrazol-4-one (PubChem CID 13448492) has the molecular formula C22H14N2O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1,3-diphenylchromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name1,3-diphenylchromeno[3,4-d]pyrazol-4-one
PubChem CID13448492
Molecular FormulaC22H14N2O2
Molecular Weight338.37 g/mol
Exact Mass338.11
IUPAC Name1,3-diphenylchromeno[3,4-d]pyrazol-4-one
SMILESO=c1oc2ccccc2c2c1c(-c1ccccc1)nn2-c1ccccc1
InChIInChI=1S/C22H14N2O2/c25-22-19-20(15-9-3-1-4-10-15)23-24(16-11-5-2-6-12-16)21(19)17-13-7-8-14-18(17)26-22/h1-14H
InChIKeyZPXTZMAWXDLUOO-UHFFFAOYSA-N
XLogP4.80
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylchromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 1,3-diphenylchromeno[3,4-d]pyrazol-4-one (CID 13448492) is 1,3-diphenylchromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 1,3-diphenylchromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 1,3-diphenylchromeno[3,4-d]pyrazol-4-one is O=c1oc2ccccc2c2c1c(-c1ccccc1)nn2-c1ccccc1.
What is the InChIKey of 1,3-diphenylchromeno[3,4-d]pyrazol-4-one?
The InChIKey is ZPXTZMAWXDLUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2/c25-22-19-20(15-9-3-1-4-10-15)23-24(16-11-5-2-6-12-16)21(19)17-13-7-8-14-18(17)26-22/h1-14H.
What are the key properties of 1,3-diphenylchromeno[3,4-d]pyrazol-4-one?
1,3-diphenylchromeno[3,4-d]pyrazol-4-one has a molecular weight of 338.37 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylchromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 13448492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).