2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

C14H17N3O2S — CID 6468426

IUPAC2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCn1cc(S(=O)(=O)N2CCc3ccccc3C2)cn1
InChIInChI=1S/C14H17N3O2S/c1-2-16-11-14(9-15-16)20(18,19)17-8-7-12-5-3-4-6-13(12)10-17/h3-6,9,11H,2,7-8,10H2,1H3
InChIKeyJHQJPPFGUUVHIQ-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.65
Rot. Bonds3

About 2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 6468426) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID6468426
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCn1cc(S(=O)(=O)N2CCc3ccccc3C2)cn1
InChIInChI=1S/C14H17N3O2S/c1-2-16-11-14(9-15-16)20(18,19)17-8-7-12-5-3-4-6-13(12)10-17/h3-6,9,11H,2,7-8,10H2,1H3
InChIKeyJHQJPPFGUUVHIQ-UHFFFAOYSA-N
XLogP1.65
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 6468426) is 2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is CCn1cc(S(=O)(=O)N2CCc3ccccc3C2)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JHQJPPFGUUVHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-16-11-14(9-15-16)20(18,19)17-8-7-12-5-3-4-6-13(12)10-17/h3-6,9,11H,2,7-8,10H2,1H3.
What are the key properties of 2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 291.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 6468426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).