2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline

C17H17N3S — CID 56562044

IUPAC2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(Cn1ccc(-c3ccsc3)n1)C2
InChIInChI=1S/C17H17N3S/c1-2-4-15-11-19(8-5-14(15)3-1)13-20-9-6-17(18-20)16-7-10-21-12-16/h1-4,6-7,9-10,12H,5,8,11,13H2
InChIKeyZETDPPVFTGVNOZ-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.63
Rot. Bonds3

About 2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 56562044) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID56562044
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(Cn1ccc(-c3ccsc3)n1)C2
InChIInChI=1S/C17H17N3S/c1-2-4-15-11-19(8-5-14(15)3-1)13-20-9-6-17(18-20)16-7-10-21-12-16/h1-4,6-7,9-10,12H,5,8,11,13H2
InChIKeyZETDPPVFTGVNOZ-UHFFFAOYSA-N
XLogP3.63
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-thiophen-3-ylpyrazol-1-yl)methanol
CID 121211936
1-(4-methylphenyl)sulfonyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine
CID 56584486
2-fluoro-6-[4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazin-1-yl]benzonitrile
CID 56584424
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylpyrazol-1-yl)propan-2-ol
CID 167840449
1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole
CID 56561715
2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidine
CID 121211947
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129307
3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole
CID 84600000
4-(3-thiophen-3-ylpyrazol-1-yl)piperidine
CID 121211946
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione
CID 9183916
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 94177110

Frequently Asked Questions

What is the IUPAC name of 2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 56562044) is 2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline is c1ccc2c(c1)CCN(Cn1ccc(-c3ccsc3)n1)C2.
What is the InChIKey of 2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZETDPPVFTGVNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-2-4-15-11-19(8-5-14(15)3-1)13-20-9-6-17(18-20)16-7-10-21-12-16/h1-4,6-7,9-10,12H,5,8,11,13H2.
What are the key properties of 2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 295.41 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 56562044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).