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

C9H6BrN3OS — CID 166560003

IUPAC(5-bromo-1,3-thiazol-4-yl)-(5-ethynyl-1H-pyrazol-3-yl)methanol
SMILESC#Cc1cc(C(O)c2ncsc2Br)n[nH]1
InChIInChI=1S/C9H6BrN3OS/c1-2-5-3-6(13-12-5)8(14)7-9(10)15-4-11-7/h1,3-4,8,14H,(H,12,13)
InChIKeyOQZQUEAWZFIRBE-UHFFFAOYSA-N
MW284.14 g/mol
LogP1.69
Rot. Bonds2

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

(5-bromo-1,3-thiazol-4-yl)-(5-ethynyl-1H-pyrazol-3-yl)methanol (PubChem CID 166560003) has the molecular formula C9H6BrN3OS and a molecular weight of 284.14 g/mol. Its IUPAC name is (5-bromo-1,3-thiazol-4-yl)-(5-ethynyl-1H-pyrazol-3-yl)methanol.

Molecular Properties

Compound Name(5-bromo-1,3-thiazol-4-yl)-(5-ethynyl-1H-pyrazol-3-yl)methanol
PubChem CID166560003
Molecular FormulaC9H6BrN3OS
Molecular Weight284.14 g/mol
Exact Mass282.94
IUPAC Name(5-bromo-1,3-thiazol-4-yl)-(5-ethynyl-1H-pyrazol-3-yl)methanol
SMILESC#Cc1cc(C(O)c2ncsc2Br)n[nH]1
InChIInChI=1S/C9H6BrN3OS/c1-2-5-3-6(13-12-5)8(14)7-9(10)15-4-11-7/h1,3-4,8,14H,(H,12,13)
InChIKeyOQZQUEAWZFIRBE-UHFFFAOYSA-N
XLogP1.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-(5-ethynyl-1H-pyrazol-3-yl)methanol?
The IUPAC name of (5-bromo-1,3-thiazol-4-yl)-(5-ethynyl-1H-pyrazol-3-yl)methanol (CID 166560003) is (5-bromo-1,3-thiazol-4-yl)-(5-ethynyl-1H-pyrazol-3-yl)methanol.
What is the SMILES notation for (5-bromo-1,3-thiazol-4-yl)-(5-ethynyl-1H-pyrazol-3-yl)methanol?
The canonical SMILES for (5-bromo-1,3-thiazol-4-yl)-(5-ethynyl-1H-pyrazol-3-yl)methanol is C#Cc1cc(C(O)c2ncsc2Br)n[nH]1.
What is the InChIKey of (5-bromo-1,3-thiazol-4-yl)-(5-ethynyl-1H-pyrazol-3-yl)methanol?
The InChIKey is OQZQUEAWZFIRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3OS/c1-2-5-3-6(13-12-5)8(14)7-9(10)15-4-11-7/h1,3-4,8,14H,(H,12,13).
What are the key properties of (5-bromo-1,3-thiazol-4-yl)-(5-ethynyl-1H-pyrazol-3-yl)methanol?
(5-bromo-1,3-thiazol-4-yl)-(5-ethynyl-1H-pyrazol-3-yl)methanol has a molecular weight of 284.14 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,3-thiazol-4-yl)-(5-ethynyl-1H-pyrazol-3-yl)methanol is sourced from PubChem (CID 166560003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).