5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole

C24H25N7S — CID 166177784

IUPAC5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole
SMILESc1cnn(-c2ccc(Cc3cnc(N4CCc5ccc(C6CNNN6)cc5C4)s3)cc2)c1
InChIInChI=1S/C24H25N7S/c1-9-27-31(10-1)21-6-2-17(3-7-21)12-22-14-25-24(32-22)30-11-8-18-4-5-19(13-20(18)16-30)23-15-26-29-28-23/h1-7,9-10,13-14,23,26,28-29H,8,11-12,15-16H2
InChIKeyDVUIZKWXPUMSDO-UHFFFAOYSA-N
MW443.58 g/mol
LogP3.14
Rot. Bonds5

About 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole

5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole (PubChem CID 166177784) has the molecular formula C24H25N7S and a molecular weight of 443.58 g/mol. Its IUPAC name is 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole
PubChem CID166177784
Molecular FormulaC24H25N7S
Molecular Weight443.58 g/mol
Exact Mass443.19
IUPAC Name5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole
SMILESc1cnn(-c2ccc(Cc3cnc(N4CCc5ccc(C6CNNN6)cc5C4)s3)cc2)c1
InChIInChI=1S/C24H25N7S/c1-9-27-31(10-1)21-6-2-17(3-7-21)12-22-14-25-24(32-22)30-11-8-18-4-5-19(13-20(18)16-30)23-15-26-29-28-23/h1-7,9-10,13-14,23,26,28-29H,8,11-12,15-16H2
InChIKeyDVUIZKWXPUMSDO-UHFFFAOYSA-N
XLogP3.14
TPSA70.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole?
The IUPAC name of 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole (CID 166177784) is 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole.
What is the SMILES notation for 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole?
The canonical SMILES for 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole is c1cnn(-c2ccc(Cc3cnc(N4CCc5ccc(C6CNNN6)cc5C4)s3)cc2)c1.
What is the InChIKey of 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole?
The InChIKey is DVUIZKWXPUMSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7S/c1-9-27-31(10-1)21-6-2-17(3-7-21)12-22-14-25-24(32-22)30-11-8-18-4-5-19(13-20(18)16-30)23-15-26-29-28-23/h1-7,9-10,13-14,23,26,28-29H,8,11-12,15-16H2.
What are the key properties of 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole?
5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole has a molecular weight of 443.58 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(triazolidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole is sourced from PubChem (CID 166177784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).