3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one

C29H20N2O3 — CID 13448490

IUPAC3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one
SMILESO=C1Oc2ccccc2C2N(c3ccccc3)N=C(c3ccccc3)C12C(=O)c1ccccc1
InChIInChI=1S/C29H20N2O3/c32-27(21-14-6-2-7-15-21)29-25(20-12-4-1-5-13-20)30-31(22-16-8-3-9-17-22)26(29)23-18-10-11-19-24(23)34-28(29)33/h1-19,26H
InChIKeyLJAKIFVLMAYTFC-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.44
Rot. Bonds4

About 3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one

3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one (PubChem CID 13448490) has the molecular formula C29H20N2O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one.

Molecular Properties

Compound Name3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one
PubChem CID13448490
Molecular FormulaC29H20N2O3
Molecular Weight444.49 g/mol
Exact Mass444.15
IUPAC Name3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one
SMILESO=C1Oc2ccccc2C2N(c3ccccc3)N=C(c3ccccc3)C12C(=O)c1ccccc1
InChIInChI=1S/C29H20N2O3/c32-27(21-14-6-2-7-15-21)29-25(20-12-4-1-5-13-20)30-31(22-16-8-3-9-17-22)26(29)23-18-10-11-19-24(23)34-28(29)33/h1-19,26H
InChIKeyLJAKIFVLMAYTFC-UHFFFAOYSA-N
XLogP5.44
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one?
The IUPAC name of 3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one (CID 13448490) is 3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one.
What is the SMILES notation for 3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one?
The canonical SMILES for 3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one is O=C1Oc2ccccc2C2N(c3ccccc3)N=C(c3ccccc3)C12C(=O)c1ccccc1.
What is the InChIKey of 3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one?
The InChIKey is LJAKIFVLMAYTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O3/c32-27(21-14-6-2-7-15-21)29-25(20-12-4-1-5-13-20)30-31(22-16-8-3-9-17-22)26(29)23-18-10-11-19-24(23)34-28(29)33/h1-19,26H.
What are the key properties of 3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one?
3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one has a molecular weight of 444.49 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-benzoyl-1,3-diphenyl-9bH-chromeno[4,3-c]pyrazol-4-one is sourced from PubChem (CID 13448490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).