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

C12H19BrN2O4S — CID 115835725

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol
SMILESCOCCn1ncc(Br)c1C(O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H19BrN2O4S/c1-19-6-5-15-11(9(13)8-14-15)12(16)10-4-2-3-7-20(10,17)18/h8,10,12,16H,2-7H2,1H3
InChIKeyDQJJGHZCXXSCRD-UHFFFAOYSA-N
MW367.27 g/mol
LogP1.29
Rot. Bonds5

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

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol (PubChem CID 115835725) has the molecular formula C12H19BrN2O4S and a molecular weight of 367.27 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol
PubChem CID115835725
Molecular FormulaC12H19BrN2O4S
Molecular Weight367.27 g/mol
Exact Mass366.02
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol
SMILESCOCCn1ncc(Br)c1C(O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H19BrN2O4S/c1-19-6-5-15-11(9(13)8-14-15)12(16)10-4-2-3-7-20(10,17)18/h8,10,12,16H,2-7H2,1H3
InChIKeyDQJJGHZCXXSCRD-UHFFFAOYSA-N
XLogP1.29
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol
CID 115834953
7-bicyclo[4.1.0]heptanyl-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanol
CID 115835832
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-cyclobutylmethanol
CID 114637094
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-cyclohexylpropan-1-ol
CID 115835756
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-cyclopentyl-N-methylmethanamine
CID 114648229
1-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-hydroxymethyl]cyclohexan-1-ol
CID 103451810
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
CID 107191035
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycycloheptyl)methanol
CID 114645923
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol
CID 115835854
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-cyclopropylimidazol-4-yl)methanol
CID 114636697
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]hydrazine
CID 105258995
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
CID 114636984

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol (CID 115835725) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol is COCCn1ncc(Br)c1C(O)C1CCCCS1(=O)=O.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol?
The InChIKey is DQJJGHZCXXSCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O4S/c1-19-6-5-15-11(9(13)8-14-15)12(16)10-4-2-3-7-20(10,17)18/h8,10,12,16H,2-7H2,1H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol has a molecular weight of 367.27 g/mol, XLogP of 1.29, 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-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol is sourced from PubChem (CID 115835725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).