1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

C25H21F3N2O4 — CID 69160802

IUPAC1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(C#CCO)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1
InChIInChI=1S/C25H21F3N2O4/c1-33-17-12-16(13-18(14-17)34-2)23-19-6-3-7-20(19)24(32)30(29-23)22-11-15(5-4-10-31)8-9-21(22)25(26,27)28/h8-9,11-14,31H,3,6-7,10H2,1-2H3
InChIKeyKPGIQCHRDIRQHM-UHFFFAOYSA-N
MW470.45 g/mol
LogP3.77
Rot. Bonds4

About 1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 69160802) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID69160802
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(C#CCO)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1
InChIInChI=1S/C25H21F3N2O4/c1-33-17-12-16(13-18(14-17)34-2)23-19-6-3-7-20(19)24(32)30(29-23)22-11-15(5-4-10-31)8-9-21(22)25(26,27)28/h8-9,11-14,31H,3,6-7,10H2,1-2H3
InChIKeyKPGIQCHRDIRQHM-UHFFFAOYSA-N
XLogP3.77
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 69160802) is 1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is COc1cc(OC)cc(-c2nn(-c3cc(C#CCO)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is KPGIQCHRDIRQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-33-17-12-16(13-18(14-17)34-2)23-19-6-3-7-20(19)24(32)30(29-23)22-11-15(5-4-10-31)8-9-21(22)25(26,27)28/h8-9,11-14,31H,3,6-7,10H2,1-2H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 470.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[5-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 69160802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).