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

C18H22N2O2 — CID 66666968

IUPAC2-[(4-methoxyphenyl)methyl]-7-propyl-6,7-dihydro-5H-indazol-4-one
SMILESCCCC1CCC(=O)c2cn(Cc3ccc(OC)cc3)nc21
InChIInChI=1S/C18H22N2O2/c1-3-4-14-7-10-17(21)16-12-20(19-18(14)16)11-13-5-8-15(22-2)9-6-13/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3
InChIKeyDZEJOTFQZHQKRI-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.80
Rot. Bonds5

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

2-[(4-methoxyphenyl)methyl]-7-propyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 66666968) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-7-propyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-7-propyl-6,7-dihydro-5H-indazol-4-one
PubChem CID66666968
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2-[(4-methoxyphenyl)methyl]-7-propyl-6,7-dihydro-5H-indazol-4-one
SMILESCCCC1CCC(=O)c2cn(Cc3ccc(OC)cc3)nc21
InChIInChI=1S/C18H22N2O2/c1-3-4-14-7-10-17(21)16-12-20(19-18(14)16)11-13-5-8-15(22-2)9-6-13/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3
InChIKeyDZEJOTFQZHQKRI-UHFFFAOYSA-N
XLogP3.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-7-propyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-7-propyl-6,7-dihydro-5H-indazol-4-one (CID 66666968) is 2-[(4-methoxyphenyl)methyl]-7-propyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-7-propyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-7-propyl-6,7-dihydro-5H-indazol-4-one is CCCC1CCC(=O)c2cn(Cc3ccc(OC)cc3)nc21.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-7-propyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is DZEJOTFQZHQKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-3-4-14-7-10-17(21)16-12-20(19-18(14)16)11-13-5-8-15(22-2)9-6-13/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-7-propyl-6,7-dihydro-5H-indazol-4-one?
2-[(4-methoxyphenyl)methyl]-7-propyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 298.39 g/mol, XLogP of 3.80, 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]-7-propyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 66666968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).