2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one

C18H20N2O2 — CID 66667468

IUPAC2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one
SMILESC=CCC1CCc2nn(Cc3ccc(OC)cc3)cc2C1=O
InChIInChI=1S/C18H20N2O2/c1-3-4-14-7-10-17-16(18(14)21)12-20(19-17)11-13-5-8-15(22-2)9-6-13/h3,5-6,8-9,12,14H,1,4,7,10-11H2,2H3
InChIKeyABBHLZSOBLCMKB-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.26
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one

2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 66667468) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one
PubChem CID66667468
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one
SMILESC=CCC1CCc2nn(Cc3ccc(OC)cc3)cc2C1=O
InChIInChI=1S/C18H20N2O2/c1-3-4-14-7-10-17-16(18(14)21)12-20(19-17)11-13-5-8-15(22-2)9-6-13/h3,5-6,8-9,12,14H,1,4,7,10-11H2,2H3
InChIKeyABBHLZSOBLCMKB-UHFFFAOYSA-N
XLogP3.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one (CID 66667468) is 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one is C=CCC1CCc2nn(Cc3ccc(OC)cc3)cc2C1=O.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is ABBHLZSOBLCMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-3-4-14-7-10-17-16(18(14)21)12-20(19-17)11-13-5-8-15(22-2)9-6-13/h3,5-6,8-9,12,14H,1,4,7,10-11H2,2H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one?
2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 296.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 66667468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).