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

C20H20ClN3O2S — CID 20934020

IUPAC2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H20ClN3O2S/c1-14-20(15(2)24(22-14)19-9-7-18(21)8-10-19)27(25,26)23-12-11-16-5-3-4-6-17(16)13-23/h3-10H,11-13H2,1-2H3
InChIKeyQVQGYCVPUWWLKA-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.89
Rot. Bonds3

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

2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 20934020) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID20934020
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H20ClN3O2S/c1-14-20(15(2)24(22-14)19-9-7-18(21)8-10-19)27(25,26)23-12-11-16-5-3-4-6-17(16)13-23/h3-10H,11-13H2,1-2H3
InChIKeyQVQGYCVPUWWLKA-UHFFFAOYSA-N
XLogP3.89
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline (CID 20934020) is 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is QVQGYCVPUWWLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-14-20(15(2)24(22-14)19-9-7-18(21)8-10-19)27(25,26)23-12-11-16-5-3-4-6-17(16)13-23/h3-10H,11-13H2,1-2H3.
What are the key properties of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 401.92 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 20934020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).