[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol

C12H20BrN3OS — CID 105127935

IUPAC[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol
SMILESCN(C)CCn1ncc(Br)c1C(O)C1CCSC1
InChIInChI=1S/C12H20BrN3OS/c1-15(2)4-5-16-11(10(13)7-14-16)12(17)9-3-6-18-8-9/h7,9,12,17H,3-6,8H2,1-2H3
InChIKeyPHSHZTAZKGQCGQ-UHFFFAOYSA-N
MW334.28 g/mol
LogP1.99
Rot. Bonds5

About [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol (PubChem CID 105127935) has the molecular formula C12H20BrN3OS and a molecular weight of 334.28 g/mol. Its IUPAC name is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol.

Molecular Properties

Compound Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol
PubChem CID105127935
Molecular FormulaC12H20BrN3OS
Molecular Weight334.28 g/mol
Exact Mass333.05
IUPAC Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol
SMILESCN(C)CCn1ncc(Br)c1C(O)C1CCSC1
InChIInChI=1S/C12H20BrN3OS/c1-15(2)4-5-16-11(10(13)7-14-16)12(17)9-3-6-18-8-9/h7,9,12,17H,3-6,8H2,1-2H3
InChIKeyPHSHZTAZKGQCGQ-UHFFFAOYSA-N
XLogP1.99
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol
CID 105127294
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-methyloxolan-3-yl)methanol
CID 115834962
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol
CID 115834953
2-[5-[amino-(4-methylthiomorpholin-3-yl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 106444624
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
CID 103455930
[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-3-yl)methyl]hydrazine
CID 105336726
2-[5-[ethylamino(thiolan-3-yl)methyl]-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
CID 105182788
[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(4-methylcyclohexyl)methanol
CID 114636462
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-ol
CID 114635495
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol
CID 114643507
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylpropan-1-one
CID 115804269
(1-ethyl-4-methoxypyrazol-5-yl)-(thiolan-3-yl)methanol
CID 105130248

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol?
The IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol (CID 105127935) is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol.
What is the SMILES notation for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol?
The canonical SMILES for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol is CN(C)CCn1ncc(Br)c1C(O)C1CCSC1.
What is the InChIKey of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol?
The InChIKey is PHSHZTAZKGQCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3OS/c1-15(2)4-5-16-11(10(13)7-14-16)12(17)9-3-6-18-8-9/h7,9,12,17H,3-6,8H2,1-2H3.
What are the key properties of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol?
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol has a molecular weight of 334.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol is sourced from PubChem (CID 105127935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).