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

C20H15F3N2O3 — CID 118725766

IUPAC7-methoxy-8-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C1=NNC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H15F3N2O3/c1-27-16-8-4-12-5-9-17(26)28-19(12)18(16)15-10-14(24-25-15)11-2-6-13(7-3-11)20(21,22)23/h2-9,14,24H,10H2,1H3
InChIKeyKHIHZYRYNORHMC-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.26
Rot. Bonds3

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

7-methoxy-8-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one (PubChem CID 118725766) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is 7-methoxy-8-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-8-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
PubChem CID118725766
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC Name7-methoxy-8-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C1=NNC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H15F3N2O3/c1-27-16-8-4-12-5-9-17(26)28-19(12)18(16)15-10-14(24-25-15)11-2-6-13(7-3-11)20(21,22)23/h2-9,14,24H,10H2,1H3
InChIKeyKHIHZYRYNORHMC-UHFFFAOYSA-N
XLogP4.26
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.26
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-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The IUPAC name of 7-methoxy-8-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one (CID 118725766) is 7-methoxy-8-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 7-methoxy-8-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The canonical SMILES for 7-methoxy-8-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one is COc1ccc2ccc(=O)oc2c1C1=NNC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 7-methoxy-8-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The InChIKey is KHIHZYRYNORHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c1-27-16-8-4-12-5-9-17(26)28-19(12)18(16)15-10-14(24-25-15)11-2-6-13(7-3-11)20(21,22)23/h2-9,14,24H,10H2,1H3.
What are the key properties of 7-methoxy-8-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
7-methoxy-8-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one has a molecular weight of 388.35 g/mol, XLogP of 4.26, 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-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 118725766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).