[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol

C13H22BrN3O3S — CID 115834953

IUPAC[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol
SMILESCN(C)CCn1ncc(Br)c1C(O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H22BrN3O3S/c1-16(2)6-7-17-12(10(14)9-15-17)13(18)11-5-3-4-8-21(11,19)20/h9,11,13,18H,3-8H2,1-2H3
InChIKeyVZLIICVVNMKZNY-UHFFFAOYSA-N
MW380.31 g/mol
LogP1.21
Rot. Bonds5

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

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol (PubChem CID 115834953) has the molecular formula C13H22BrN3O3S and a molecular weight of 380.31 g/mol. Its IUPAC name is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol.

Molecular Properties

Compound Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol
PubChem CID115834953
Molecular FormulaC13H22BrN3O3S
Molecular Weight380.31 g/mol
Exact Mass379.06
IUPAC Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol
SMILESCN(C)CCn1ncc(Br)c1C(O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H22BrN3O3S/c1-16(2)6-7-17-12(10(14)9-15-17)13(18)11-5-3-4-8-21(11,19)20/h9,11,13,18H,3-8H2,1-2H3
InChIKeyVZLIICVVNMKZNY-UHFFFAOYSA-N
XLogP1.21
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol
CID 115835725
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol
CID 105127935
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-methyloxolan-3-yl)methanol
CID 115834962
2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114659429
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-methoxycyclopentyl)methanol
CID 114645500
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-methoxycyclohexyl)methanol
CID 114645797
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]butan-1-ol
CID 114635495
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-bromophenyl)methanol
CID 114634904
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
CID 103455930
2-[5-[amino-(2-methylcyclopentyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 107190968
7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115804218

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol?
The IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol (CID 115834953) is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol.
What is the SMILES notation for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol?
The canonical SMILES for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol is CN(C)CCn1ncc(Br)c1C(O)C1CCCCS1(=O)=O.
What is the InChIKey of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol?
The InChIKey is VZLIICVVNMKZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O3S/c1-16(2)6-7-17-12(10(14)9-15-17)13(18)11-5-3-4-8-21(11,19)20/h9,11,13,18H,3-8H2,1-2H3.
What are the key properties of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol?
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol has a molecular weight of 380.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol is sourced from PubChem (CID 115834953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).