5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline

C25H27N3O2S — CID 159042200

IUPAC5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline
SMILESCc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(Cc2cccc3cnccc23)n1
InChIInChI=1S/C25H27N3O2S/c1-18-14-22(17-31(29,30)23-10-8-21(9-11-23)25(2,3)4)28(27-18)16-20-7-5-6-19-15-26-13-12-24(19)20/h5-15H,16-17H2,1-4H3
InChIKeyPOKLXTVOUUAOPA-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.06
Rot. Bonds5

About 5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline

5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline (PubChem CID 159042200) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline.

Molecular Properties

Compound Name5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline
PubChem CID159042200
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline
SMILESCc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(Cc2cccc3cnccc23)n1
InChIInChI=1S/C25H27N3O2S/c1-18-14-22(17-31(29,30)23-10-8-21(9-11-23)25(2,3)4)28(27-18)16-20-7-5-6-19-15-26-13-12-24(19)20/h5-15H,16-17H2,1-4H3
InChIKeyPOKLXTVOUUAOPA-UHFFFAOYSA-N
XLogP5.06
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[6-[difluoro(2H-tetrazol-5-yl)methyl]-3-methylindazol-1-yl]methyl]isoquinoline
CID 118105155
N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide
CID 138006046
N-(3-tert-butyl-1-methylpyrazol-5-yl)isoquinoline-5-sulfonamide
CID 25048684
N-(isoquinolin-5-ylmethyl)-N-methylmethanesulfonamide
CID 131936529
N-(2-benzyl-5-methylpyrazol-3-yl)-4-tert-butylbenzenesulfonamide
CID 39854251
3-isoquinolin-5-yl-2,2-dimethylpropan-1-amine
CID 82576951
4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline
CID 62823888
N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide
CID 3817645
5-[[(3S)-3-methylpiperazin-1-yl]methyl]isoquinoline
CID 24954893
2-(2-isoquinolin-5-ylethyl)-4-methyl-1H-pyrimidin-6-one
CID 136596865
tert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane
CID 159080163
5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid
CID 167808184

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline?
The IUPAC name of 5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline (CID 159042200) is 5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline.
What is the SMILES notation for 5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline?
The canonical SMILES for 5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline is Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(Cc2cccc3cnccc23)n1.
What is the InChIKey of 5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline?
The InChIKey is POKLXTVOUUAOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-18-14-22(17-31(29,30)23-10-8-21(9-11-23)25(2,3)4)28(27-18)16-20-7-5-6-19-15-26-13-12-24(19)20/h5-15H,16-17H2,1-4H3.
What are the key properties of 5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline?
5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline has a molecular weight of 433.58 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]methyl]isoquinoline is sourced from PubChem (CID 159042200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).