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

C16H21N3O2S — CID 110712891

IUPAC2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1Cc2ccccc2CC1(C)C
InChIInChI=1S/C16H21N3O2S/c1-11-15(12(2)18-17-11)22(20,21)19-10-14-8-6-5-7-13(14)9-16(19,3)4/h5-8H,9-10H2,1-4H3,(H,17,18)
InChIKeyBNXHZENIRIQQNU-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.55
Rot. Bonds2

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

2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline (PubChem CID 110712891) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline
PubChem CID110712891
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1Cc2ccccc2CC1(C)C
InChIInChI=1S/C16H21N3O2S/c1-11-15(12(2)18-17-11)22(20,21)19-10-14-8-6-5-7-13(14)9-16(19,3)4/h5-8H,9-10H2,1-4H3,(H,17,18)
InChIKeyBNXHZENIRIQQNU-UHFFFAOYSA-N
XLogP2.55
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4,4-dimethyl-1,3-oxazolidine
CID 110740749
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3-dihydroindole
CID 866895
3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline
CID 110712887
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3-dihydroindole chloride
CID 53314219
N-(2,3-dihydro-1H-inden-2-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 104693811
2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline
CID 110712886
1-(2,6-dichlorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 113080467
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methyl-1,4-diazepane
CID 16768219
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenyl-4-pyrrolidin-1-ylpiperidine
CID 110637959
5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 53145337
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline (CID 110712891) is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline is Cc1n[nH]c(C)c1S(=O)(=O)N1Cc2ccccc2CC1(C)C.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline?
The InChIKey is BNXHZENIRIQQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-15(12(2)18-17-11)22(20,21)19-10-14-8-6-5-7-13(14)9-16(19,3)4/h5-8H,9-10H2,1-4H3,(H,17,18).
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline?
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline has a molecular weight of 319.43 g/mol, XLogP of 2.55, 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]-3,3-dimethyl-1,4-dihydroisoquinoline is sourced from PubChem (CID 110712891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).