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

C24H21N7S — CID 138571260

IUPAC5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole
SMILESc1cnn(-c2ccc(Cc3cnc(N4CCc5ccc(-c6ncn[nH]6)cc5C4)s3)cc2)c1
InChIInChI=1S/C24H21N7S/c1-9-28-31(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)15-30)23-26-16-27-29-23/h1-7,9-10,13-14,16H,8,11-12,15H2,(H,26,27,29)
InChIKeyQQNRBTRUNBOACF-UHFFFAOYSA-N
MW439.55 g/mol
LogP4.27
Rot. Bonds5

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

5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole (PubChem CID 138571260) has the molecular formula C24H21N7S and a molecular weight of 439.55 g/mol. Its IUPAC name is 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole
PubChem CID138571260
Molecular FormulaC24H21N7S
Molecular Weight439.55 g/mol
Exact Mass439.16
IUPAC Name5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole
SMILESc1cnn(-c2ccc(Cc3cnc(N4CCc5ccc(-c6ncn[nH]6)cc5C4)s3)cc2)c1
InChIInChI=1S/C24H21N7S/c1-9-28-31(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)15-30)23-26-16-27-29-23/h1-7,9-10,13-14,16H,8,11-12,15H2,(H,26,27,29)
InChIKeyQQNRBTRUNBOACF-UHFFFAOYSA-N
XLogP4.27
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 138571253
US11459321, Example 9
CID 138571186
US11459321, Example 26
CID 138571204
US11459321, Example 25
CID 138571205
US11420958, Ex. No. 181
CID 154640005
US11459321, Example 4
CID 166177686
US11459321, Example 5
CID 166177784
US11459321, Example 3
CID 138571182
US11459321, Example 7
CID 138571201
US11459321, Example 66
CID 138571259
US11459321, Example 19
CID 138571470
US11459321, Example 21
CID 138571472

Frequently Asked Questions

What is the IUPAC name of 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole?
The IUPAC name of 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole (CID 138571260) is 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole?
The canonical SMILES for 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole is c1cnn(-c2ccc(Cc3cnc(N4CCc5ccc(-c6ncn[nH]6)cc5C4)s3)cc2)c1.
What is the InChIKey of 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole?
The InChIKey is QQNRBTRUNBOACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7S/c1-9-28-31(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)15-30)23-26-16-27-29-23/h1-7,9-10,13-14,16H,8,11-12,15H2,(H,26,27,29).
What are the key properties of 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole?
5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole has a molecular weight of 439.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-pyrazol-1-ylphenyl)methyl]-2-[7-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole is sourced from PubChem (CID 138571260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).