(3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine

C13H21N3O2S — CID 164631248

IUPAC(3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCC1=C[C@@H](C)CN(S(=O)(=O)c2c(C)nn(C)c2C)C1
InChIInChI=1S/C13H21N3O2S/c1-9-6-10(2)8-16(7-9)19(17,18)13-11(3)14-15(5)12(13)4/h6,9H,7-8H2,1-5H3/t9-/m1/s1
InChIKeyMGBZKRNLCTYOHX-SECBINFHSA-N
MW283.40 g/mol
LogP1.62
Rot. Bonds2

About (3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine

(3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 164631248) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is (3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name(3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine
PubChem CID164631248
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name(3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCC1=C[C@@H](C)CN(S(=O)(=O)c2c(C)nn(C)c2C)C1
InChIInChI=1S/C13H21N3O2S/c1-9-6-10(2)8-16(7-9)19(17,18)13-11(3)14-15(5)12(13)4/h6,9H,7-8H2,1-5H3/t9-/m1/s1
InChIKeyMGBZKRNLCTYOHX-SECBINFHSA-N
XLogP1.62
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 121184119
N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylazetidin-3-amine
CID 91812382
(3S,4S)-4-(dimethylamino)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-ol
CID 125419860
4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole
CID 122269495
(3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120961700
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
CID 113282433
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-ol
CID 66291193
4-[3-(3-chlorophenyl)azetidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
CID 128587534
4-methylsulfonyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 90586561
N-[(3S,4R)-4-propan-2-yl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanesulfonamide
CID 70742820
N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine
CID 114498903
N-methyl-1-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977934

Frequently Asked Questions

What is the IUPAC name of (3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of (3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine (CID 164631248) is (3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for (3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for (3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine is CC1=C[C@@H](C)CN(S(=O)(=O)c2c(C)nn(C)c2C)C1.
What is the InChIKey of (3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is MGBZKRNLCTYOHX-SECBINFHSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-9-6-10(2)8-16(7-9)19(17,18)13-11(3)14-15(5)12(13)4/h6,9H,7-8H2,1-5H3/t9-/m1/s1.
What are the key properties of (3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine?
(3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 283.40 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 164631248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).