1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one

C17H20N2O4 — CID 110458657

IUPAC1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one
SMILESCOc1cc(Cn2ncc3c2CCCC3=O)cc(OC)c1OC
InChIInChI=1S/C17H20N2O4/c1-21-15-7-11(8-16(22-2)17(15)23-3)10-19-13-5-4-6-14(20)12(13)9-18-19/h7-9H,4-6,10H2,1-3H3
InChIKeyBDEACDRXCAXCTE-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.48
Rot. Bonds5

About 1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one

1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one (PubChem CID 110458657) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one
PubChem CID110458657
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one
SMILESCOc1cc(Cn2ncc3c2CCCC3=O)cc(OC)c1OC
InChIInChI=1S/C17H20N2O4/c1-21-15-7-11(8-16(22-2)17(15)23-3)10-19-13-5-4-6-14(20)12(13)9-18-19/h7-9H,4-6,10H2,1-3H3
InChIKeyBDEACDRXCAXCTE-UHFFFAOYSA-N
XLogP2.48
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one
CID 107384235
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
2-[(4-oxo-6,7-dihydro-5H-indazol-1-yl)methyl]benzonitrile
CID 82590710
4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 87521221
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6,7-dihydro-5H-indol-4-one
CID 10804095
3-(4-oxo-6,7-dihydro-5H-indazol-1-yl)propanamide
CID 82591033
2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one
CID 91113402
9-[(3,4,5-trimethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonane
CID 129191839
3,4,5-trimethoxy-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
CID 90613866
5-amino-1-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide
CID 14910600
(2S,6S)-2,6-dimethyl-4-[(3,4,5-trimethoxyphenyl)methyl]morpholine
CID 755065
3-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3303570

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one (CID 110458657) is 1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one is COc1cc(Cn2ncc3c2CCCC3=O)cc(OC)c1OC.
What is the InChIKey of 1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one?
The InChIKey is BDEACDRXCAXCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-21-15-7-11(8-16(22-2)17(15)23-3)10-19-13-5-4-6-14(20)12(13)9-18-19/h7-9H,4-6,10H2,1-3H3.
What are the key properties of 1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one?
1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one has a molecular weight of 316.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 110458657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).