[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C24H26N4O3S — CID 121198476

IUPAC[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCn1cc(C2CN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)Cc3ccccc32)cn1
InChIInChI=1S/C24H26N4O3S/c1-26-15-20(14-25-26)23-17-27(16-19-6-2-3-7-22(19)23)24(29)18-8-10-21(11-9-18)32(30,31)28-12-4-5-13-28/h2-3,6-11,14-15,23H,4-5,12-13,16-17H2,1H3
InChIKeyIQUITJJBZJSTOK-UHFFFAOYSA-N
MW450.56 g/mol
LogP2.99
Rot. Bonds4

About [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 121198476) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID121198476
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCn1cc(C2CN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)Cc3ccccc32)cn1
InChIInChI=1S/C24H26N4O3S/c1-26-15-20(14-25-26)23-17-27(16-19-6-2-3-7-22(19)23)24(29)18-8-10-21(11-9-18)32(30,31)28-12-4-5-13-28/h2-3,6-11,14-15,23H,4-5,12-13,16-17H2,1H3
InChIKeyIQUITJJBZJSTOK-UHFFFAOYSA-N
XLogP2.99
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone
CID 121198510
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone
CID 121198418
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
CID 121198456
(5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198416
isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198520
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone
CID 121198460
2-(3-fluoro-4-methoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
CID 121198653
methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate
CID 121198537
2-(4-methylphenoxy)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198470
4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119105772
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-phenylphenoxy)ethanone
CID 121198404
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 121198476) is [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is Cn1cc(C2CN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)Cc3ccccc32)cn1.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is IQUITJJBZJSTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-26-15-20(14-25-26)23-17-27(16-19-6-2-3-7-22(19)23)24(29)18-8-10-21(11-9-18)32(30,31)28-12-4-5-13-28/h2-3,6-11,14-15,23H,4-5,12-13,16-17H2,1H3.
What are the key properties of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 450.56 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 121198476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).