1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one

C26H25N5OS — CID 138571167

IUPAC1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)CC2
InChIInChI=1S/C26H25N5OS/c32-25-3-1-12-30(25)23-9-6-20-10-14-29(18-21(20)16-23)26-27-17-24(33-26)15-19-4-7-22(8-5-19)31-13-2-11-28-31/h2,4-9,11,13,16-17H,1,3,10,12,14-15,18H2
InChIKeyOODSMMYEKCDTNL-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.61
Rot. Bonds5

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

1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one (PubChem CID 138571167) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one
PubChem CID138571167
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)CC2
InChIInChI=1S/C26H25N5OS/c32-25-3-1-12-30(25)23-9-6-20-10-14-29(18-21(20)16-23)26-27-17-24(33-26)15-19-4-7-22(8-5-19)31-13-2-11-28-31/h2,4-9,11,13,16-17H,1,3,10,12,14-15,18H2
InChIKeyOODSMMYEKCDTNL-UHFFFAOYSA-N
XLogP4.61
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one 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
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-[5-(pyrazol-1-ylmethyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396099
US11459321, Example 49
CID 138571172
US11459321, Example 9
CID 138571186
US11459321, Example 24
CID 138571203
US11459321, Example 26
CID 138571204
US11459321, Example 25
CID 138571205
US11459321, Example 41
CID 138571222
US11459321, Example 72
CID 138571266
US11459321, Example 4
CID 166177686
US11459321, Example 5
CID 166177784
US11459321, Example 3
CID 138571182

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one (CID 138571167) is 1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one is O=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)CC2.
What is the InChIKey of 1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?
The InChIKey is OODSMMYEKCDTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c32-25-3-1-12-30(25)23-9-6-20-10-14-29(18-21(20)16-23)26-27-17-24(33-26)15-19-4-7-22(8-5-19)31-13-2-11-28-31/h2,4-9,11,13,16-17H,1,3,10,12,14-15,18H2.
What are the key properties of 1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?
1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one has a molecular weight of 455.59 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one is sourced from PubChem (CID 138571167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).