5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline

C16H19N3O2 — CID 106781805

IUPAC5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCn1cc(CCC2NCCc3cc4c(cc32)OCO4)cn1
InChIInChI=1S/C16H19N3O2/c1-19-9-11(8-18-19)2-3-14-13-7-16-15(20-10-21-16)6-12(13)4-5-17-14/h6-9,14,17H,2-5,10H2,1H3
InChIKeyZZHNEMFKXBBNNU-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.97
Rot. Bonds3

About 5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline

5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 106781805) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID106781805
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCn1cc(CCC2NCCc3cc4c(cc32)OCO4)cn1
InChIInChI=1S/C16H19N3O2/c1-19-9-11(8-18-19)2-3-14-13-7-16-15(20-10-21-16)6-12(13)4-5-17-14/h6-9,14,17H,2-5,10H2,1H3
InChIKeyZZHNEMFKXBBNNU-UHFFFAOYSA-N
XLogP1.97
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline with MolForge

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Related Compounds

5-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;dihydrochloride
CID 21494283
5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 106781056
(5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 92567265
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12934313
5-[(4-phenylmethoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 46842656
5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4316139
(1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 96961625
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006036
2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid
CID 162975700
(5R)-5-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro-[1,3,2]dioxazolo[4,5-g]isoquinoline
CID 170742408
5-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]piperidine
CID 106781800
6-[2-(1-methylpyrazol-4-yl)ethoxy]-2,3-dihydro-1-benzofuran-3-ol
CID 103749474

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline (CID 106781805) is 5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline is Cn1cc(CCC2NCCc3cc4c(cc32)OCO4)cn1.
What is the InChIKey of 5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is ZZHNEMFKXBBNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-19-9-11(8-18-19)2-3-14-13-7-16-15(20-10-21-16)6-12(13)4-5-17-14/h6-9,14,17H,2-5,10H2,1H3.
What are the key properties of 5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 285.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 106781805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).