2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol

C13H21N3O3S — CID 106317063

IUPAC2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol
SMILESCC1=CCCN(S(=O)(=O)c2c(C)nn(CCO)c2C)C1
InChIInChI=1S/C13H21N3O3S/c1-10-5-4-6-15(9-10)20(18,19)13-11(2)14-16(7-8-17)12(13)3/h5,17H,4,6-9H2,1-3H3
InChIKeyMEGIVPAOFGVMGY-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.83
Rot. Bonds4

About 2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol

2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol (PubChem CID 106317063) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol
PubChem CID106317063
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol
SMILESCC1=CCCN(S(=O)(=O)c2c(C)nn(CCO)c2C)C1
InChIInChI=1S/C13H21N3O3S/c1-10-5-4-6-15(9-10)20(18,19)13-11(2)14-16(7-8-17)12(13)3/h5,17H,4,6-9H2,1-3H3
InChIKeyMEGIVPAOFGVMGY-UHFFFAOYSA-N
XLogP0.83
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-N-methylpropan-1-amine
CID 114414060
3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propanoic acid
CID 106313499
[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol
CID 106317031
3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 106313502
3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propan-1-amine
CID 106317226
4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313430
N-(2-cyclopropylpropan-2-yl)-1-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106001169
1-(2-hydroxyethyl)-3,5-dimethyl-N-(5-methylsulfanylpentyl)pyrazole-4-sulfonamide
CID 106002480
N-(2,2-difluoroethyl)-1-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 115409002
1-(2-hydroxyethyl)-3,5-dimethyl-N-(2,2,3,3-tetramethylcyclopropyl)pyrazole-4-sulfonamide
CID 79359859
1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]piperidine
CID 9184151
[4-fluoro-2-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol
CID 106317053

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol (CID 106317063) is 2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol is CC1=CCCN(S(=O)(=O)c2c(C)nn(CCO)c2C)C1.
What is the InChIKey of 2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol?
The InChIKey is MEGIVPAOFGVMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-10-5-4-6-15(9-10)20(18,19)13-11(2)14-16(7-8-17)12(13)3/h5,17H,4,6-9H2,1-3H3.
What are the key properties of 2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol?
2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol has a molecular weight of 299.40 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 106317063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).