7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one

C20H18N2O3 — CID 118725765

IUPAC7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C1=NNC(c2ccc(C)cc2)C1
InChIInChI=1S/C20H18N2O3/c1-12-3-5-13(6-4-12)15-11-16(22-21-15)19-17(24-2)9-7-14-8-10-18(23)25-20(14)19/h3-10,15,21H,11H2,1-2H3
InChIKeyJQFARUIDIQNLAB-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.55
Rot. Bonds3

About 7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one

7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one (PubChem CID 118725765) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
PubChem CID118725765
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C1=NNC(c2ccc(C)cc2)C1
InChIInChI=1S/C20H18N2O3/c1-12-3-5-13(6-4-12)15-11-16(22-21-15)19-17(24-2)9-7-14-8-10-18(23)25-20(14)19/h3-10,15,21H,11H2,1-2H3
InChIKeyJQFARUIDIQNLAB-UHFFFAOYSA-N
XLogP3.55
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
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 7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The IUPAC name of 7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one (CID 118725765) is 7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The canonical SMILES for 7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one is COc1ccc2ccc(=O)oc2c1C1=NNC(c2ccc(C)cc2)C1.
What is the InChIKey of 7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The InChIKey is JQFARUIDIQNLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-12-3-5-13(6-4-12)15-11-16(22-21-15)19-17(24-2)9-7-14-8-10-18(23)25-20(14)19/h3-10,15,21H,11H2,1-2H3.
What are the key properties of 7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one has a molecular weight of 334.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-[5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 118725765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).