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

C14H24ClN3OS — CID 114636880

IUPAC3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylthian-3-ol
SMILESCN(C)CCn1ncc(Cl)c1C1(O)CSCCC1(C)C
InChIInChI=1S/C14H24ClN3OS/c1-13(2)5-8-20-10-14(13,19)12-11(15)9-16-18(12)7-6-17(3)4/h9,19H,5-8,10H2,1-4H3
InChIKeyIHCDIIMDZPDTBC-UHFFFAOYSA-N
MW317.89 g/mol
LogP2.45
Rot. Bonds4

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

3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylthian-3-ol (PubChem CID 114636880) has the molecular formula C14H24ClN3OS and a molecular weight of 317.89 g/mol. Its IUPAC name is 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylthian-3-ol
PubChem CID114636880
Molecular FormulaC14H24ClN3OS
Molecular Weight317.89 g/mol
Exact Mass317.13
IUPAC Name3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylthian-3-ol
SMILESCN(C)CCn1ncc(Cl)c1C1(O)CSCCC1(C)C
InChIInChI=1S/C14H24ClN3OS/c1-13(2)5-8-20-10-14(13,19)12-11(15)9-16-18(12)7-6-17(3)4/h9,19H,5-8,10H2,1-4H3
InChIKeyIHCDIIMDZPDTBC-UHFFFAOYSA-N
XLogP2.45
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.89
LogP ≤ 52.45
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
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol
CID 114636853
4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methyloxan-4-ol
CID 114635870
4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-propan-2-ylpiperidin-4-ol
CID 114633711
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylcycloheptan-1-ol
CID 114636258
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-cyclopropylpyrrolidin-3-ol
CID 114633883
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol
CID 114635932
2-[4-chloro-5-[methylamino-(1-methylcyclopentyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105039148
2-[5-(aminomethyl)-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114652025
4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde
CID 114640197
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-methylpiperidin-4-yl)methanone
CID 114669093
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol
CID 105127294

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylthian-3-ol?
The IUPAC name of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylthian-3-ol (CID 114636880) is 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylthian-3-ol is CN(C)CCn1ncc(Cl)c1C1(O)CSCCC1(C)C.
What is the InChIKey of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylthian-3-ol?
The InChIKey is IHCDIIMDZPDTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3OS/c1-13(2)5-8-20-10-14(13,19)12-11(15)9-16-18(12)7-6-17(3)4/h9,19H,5-8,10H2,1-4H3.
What are the key properties of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylthian-3-ol?
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylthian-3-ol has a molecular weight of 317.89 g/mol, XLogP of 2.45, 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]-4,4-dimethylthian-3-ol is sourced from PubChem (CID 114636880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).