(5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol

C10H8BrN3OS — CID 166560092

IUPAC(5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol
SMILESC#Cc1cc(C(O)c2ncsc2Br)n(C)n1
InChIInChI=1S/C10H8BrN3OS/c1-3-6-4-7(14(2)13-6)9(15)8-10(11)16-5-12-8/h1,4-5,9,15H,2H3
InChIKeyXHJGOILSOBIDOD-UHFFFAOYSA-N
MW298.17 g/mol
LogP1.70
Rot. Bonds2

About (5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol

(5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol (PubChem CID 166560092) has the molecular formula C10H8BrN3OS and a molecular weight of 298.17 g/mol. Its IUPAC name is (5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol.

Molecular Properties

Compound Name(5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol
PubChem CID166560092
Molecular FormulaC10H8BrN3OS
Molecular Weight298.17 g/mol
Exact Mass296.96
IUPAC Name(5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol
SMILESC#Cc1cc(C(O)c2ncsc2Br)n(C)n1
InChIInChI=1S/C10H8BrN3OS/c1-3-6-4-7(14(2)13-6)9(15)8-10(11)16-5-12-8/h1,4-5,9,15H,2H3
InChIKeyXHJGOILSOBIDOD-UHFFFAOYSA-N
XLogP1.70
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol?
The IUPAC name of (5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol (CID 166560092) is (5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol.
What is the SMILES notation for (5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol?
The canonical SMILES for (5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol is C#Cc1cc(C(O)c2ncsc2Br)n(C)n1.
What is the InChIKey of (5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol?
The InChIKey is XHJGOILSOBIDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3OS/c1-3-6-4-7(14(2)13-6)9(15)8-10(11)16-5-12-8/h1,4-5,9,15H,2H3.
What are the key properties of (5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol?
(5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol has a molecular weight of 298.17 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,3-thiazol-4-yl)-(3-ethynyl-1-methylpyrazol-5-yl)methanol is sourced from PubChem (CID 166560092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).