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

C14H17N3O2S — CID 6624522

IUPAC2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H17N3O2S/c1-10-14(11(2)16-15-10)20(18,19)17-8-7-12-5-3-4-6-13(12)9-17/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKeyKRMQGGRFSLKKLX-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.77
Rot. Bonds2

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

2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 6624522) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline
PubChem CID6624522
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H17N3O2S/c1-10-14(11(2)16-15-10)20(18,19)17-8-7-12-5-3-4-6-13(12)9-17/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKeyKRMQGGRFSLKKLX-UHFFFAOYSA-N
XLogP1.77
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline (CID 6624522) is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline is Cc1n[nH]c(C)c1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is KRMQGGRFSLKKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10-14(11(2)16-15-10)20(18,19)17-8-7-12-5-3-4-6-13(12)9-17/h3-6H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline?
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 291.38 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 6624522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).