2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline

C18H19N3O3S — CID 50784606

IUPAC2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1[nH]nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)o2)c1C
InChIInChI=1S/C18H19N3O3S/c1-12-13(2)19-20-18(12)16-7-8-17(24-16)25(22,23)21-10-9-14-5-3-4-6-15(14)11-21/h3-8H,9-11H2,1-2H3,(H,19,20)
InChIKeyUUQHJIXBJSAWPG-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.03
Rot. Bonds3

About 2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline

2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 50784606) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID50784606
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1[nH]nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)o2)c1C
InChIInChI=1S/C18H19N3O3S/c1-12-13(2)19-20-18(12)16-7-8-17(24-16)25(22,23)21-10-9-14-5-3-4-6-15(14)11-21/h3-8H,9-11H2,1-2H3,(H,19,20)
InChIKeyUUQHJIXBJSAWPG-UHFFFAOYSA-N
XLogP3.03
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline (CID 50784606) is 2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1[nH]nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)o2)c1C.
What is the InChIKey of 2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is UUQHJIXBJSAWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-12-13(2)19-20-18(12)16-7-8-17(24-16)25(22,23)21-10-9-14-5-3-4-6-15(14)11-21/h3-8H,9-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 357.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 50784606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).