2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline

C12H13N3O2S — CID 102691582

IUPAC2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccn[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C12H13N3O2S/c16-18(17,12-5-7-13-14-12)15-8-6-10-3-1-2-4-11(10)9-15/h1-5,7H,6,8-9H2,(H,13,14)
InChIKeyMKQUFPJRAUXQBD-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.16
Rot. Bonds2

About 2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline

2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 102691582) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
PubChem CID102691582
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccn[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C12H13N3O2S/c16-18(17,12-5-7-13-14-12)15-8-6-10-3-1-2-4-11(10)9-15/h1-5,7H,6,8-9H2,(H,13,14)
InChIKeyMKQUFPJRAUXQBD-UHFFFAOYSA-N
XLogP1.16
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-1-(1H-pyrazol-5-ylsulfonyl)-3,6-dihydro-2H-pyridine
CID 102691824
N-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-(1H-pyrazol-5-yl)acetamide
CID 167861357
[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-pyridinyl]hydrazine
CID 103300872
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-pyridinyl]hydrazine
CID 61004578
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinolin-8-ol
CID 122442001
N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 10891526
7-deuterio-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 175981728
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline
CID 43452422
2-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)pyridin-3-amine
CID 103306193
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
N-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 63823161

Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline (CID 102691582) is 2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1ccn[nH]1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is MKQUFPJRAUXQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-18(17,12-5-7-13-14-12)15-8-6-10-3-1-2-4-11(10)9-15/h1-5,7H,6,8-9H2,(H,13,14).
What are the key properties of 2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline?
2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 263.32 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 102691582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).