1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol

C13H22ClN3O3S — CID 105127227

IUPAC1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol
SMILESCN(C)CCn1ncc(Cl)c1C(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22ClN3O3S/c1-16(2)4-5-17-13(11(14)8-15-17)12(18)7-10-3-6-21(19,20)9-10/h8,10,12,18H,3-7,9H2,1-2H3
InChIKeyPLBYYVHNSMJELT-UHFFFAOYSA-N
MW335.86 g/mol
LogP0.96
Rot. Bonds6

About 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol

1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol (PubChem CID 105127227) has the molecular formula C13H22ClN3O3S and a molecular weight of 335.86 g/mol. Its IUPAC name is 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol.

Molecular Properties

Compound Name1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol
PubChem CID105127227
Molecular FormulaC13H22ClN3O3S
Molecular Weight335.86 g/mol
Exact Mass335.11
IUPAC Name1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol
SMILESCN(C)CCn1ncc(Cl)c1C(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22ClN3O3S/c1-16(2)4-5-17-13(11(14)8-15-17)12(18)7-10-3-6-21(19,20)9-10/h8,10,12,18H,3-7,9H2,1-2H3
InChIKeyPLBYYVHNSMJELT-UHFFFAOYSA-N
XLogP0.96
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol with MolForge

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Related Compounds

1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-cyclopentylpropan-1-ol
CID 115834359
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3,3-dimethylbutan-1-ol
CID 114635725
2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114659429
6-bicyclo[3.1.0]hexanyl-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol
CID 115834227
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropylethanol
CID 114644981
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethylpropan-1-ol
CID 114635694
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclohexyl-N-methylethanamine
CID 105038978
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-thiophen-3-ylethanol
CID 105127306
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,2,3,3-tetramethylcyclopropyl)methanol
CID 115834273
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxypropan-1-ol
CID 114644699
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol
CID 105127294
1-(4-chloro-1-methylpyrazol-5-yl)-2-cycloheptylethanol
CID 115836779

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol?
The IUPAC name of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol (CID 105127227) is 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol.
What is the SMILES notation for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol?
The canonical SMILES for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol is CN(C)CCn1ncc(Cl)c1C(O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol?
The InChIKey is PLBYYVHNSMJELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O3S/c1-16(2)4-5-17-13(11(14)8-15-17)12(18)7-10-3-6-21(19,20)9-10/h8,10,12,18H,3-7,9H2,1-2H3.
What are the key properties of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol?
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol has a molecular weight of 335.86 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol is sourced from PubChem (CID 105127227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).