3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol

C12H20ClN3OS — CID 114636853

IUPAC3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol
SMILESCC1CC(O)(c2c(Cl)cnn2CCN(C)C)CS1
InChIInChI=1S/C12H20ClN3OS/c1-9-6-12(17,8-18-9)11-10(13)7-14-16(11)5-4-15(2)3/h7,9,17H,4-6,8H2,1-3H3
InChIKeyJDNBLTORIKAWRM-UHFFFAOYSA-N
MW289.83 g/mol
LogP1.81
Rot. Bonds4

About 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol

3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol (PubChem CID 114636853) has the molecular formula C12H20ClN3OS and a molecular weight of 289.83 g/mol. Its IUPAC name is 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol.

Molecular Properties

Compound Name3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol
PubChem CID114636853
Molecular FormulaC12H20ClN3OS
Molecular Weight289.83 g/mol
Exact Mass289.10
IUPAC Name3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol
SMILESCC1CC(O)(c2c(Cl)cnn2CCN(C)C)CS1
InChIInChI=1S/C12H20ClN3OS/c1-9-6-12(17,8-18-9)11-10(13)7-14-16(11)5-4-15(2)3/h7,9,17H,4-6,8H2,1-3H3
InChIKeyJDNBLTORIKAWRM-UHFFFAOYSA-N
XLogP1.81
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]cycloheptan-1-ol
CID 114633263
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylcycloheptan-1-ol
CID 114636258
4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-propan-2-ylpiperidin-4-ol
CID 114633711
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-cyclopropylpyrrolidin-3-ol
CID 114633883
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylthian-3-ol
CID 114636880
4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methyloxan-4-ol
CID 114635870
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-propan-2-ylcyclobutan-1-ol
CID 103564281
2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114659518
2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114665693
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone
CID 114641756
2-[5-(aminomethyl)-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114652025
4-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-1,2-dimethylpiperidin-4-ol
CID 114637385

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol?
The IUPAC name of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol (CID 114636853) is 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol.
What is the SMILES notation for 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol?
The canonical SMILES for 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol is CC1CC(O)(c2c(Cl)cnn2CCN(C)C)CS1.
What is the InChIKey of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol?
The InChIKey is JDNBLTORIKAWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3OS/c1-9-6-12(17,8-18-9)11-10(13)7-14-16(11)5-4-15(2)3/h7,9,17H,4-6,8H2,1-3H3.
What are the key properties of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol?
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol has a molecular weight of 289.83 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol is sourced from PubChem (CID 114636853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).