5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole

C13H10ClN3O — CID 25474793

IUPAC5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole
SMILESCn1cc(/C=C/c2nc3cc(Cl)ccc3o2)cn1
InChIInChI=1S/C13H10ClN3O/c1-17-8-9(7-15-17)2-5-13-16-11-6-10(14)3-4-12(11)18-13/h2-8H,1H3/b5-2+
InChIKeyCFZPPZUIWMLTGG-GORDUTHDSA-N
MW259.70 g/mol
LogP3.39
Rot. Bonds2

About 5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole

5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole (PubChem CID 25474793) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is 5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole
PubChem CID25474793
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole
SMILESCn1cc(/C=C/c2nc3cc(Cl)ccc3o2)cn1
InChIInChI=1S/C13H10ClN3O/c1-17-8-9(7-15-17)2-5-13-16-11-6-10(14)3-4-12(11)18-13/h2-8H,1H3/b5-2+
InChIKeyCFZPPZUIWMLTGG-GORDUTHDSA-N
XLogP3.39
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole (CID 25474793) is 5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole is Cn1cc(/C=C/c2nc3cc(Cl)ccc3o2)cn1.
What is the InChIKey of 5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole?
The InChIKey is CFZPPZUIWMLTGG-GORDUTHDSA-N. The full InChI is InChI=1S/C13H10ClN3O/c1-17-8-9(7-15-17)2-5-13-16-11-6-10(14)3-4-12(11)18-13/h2-8H,1H3/b5-2+.
What are the key properties of 5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole?
5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole has a molecular weight of 259.70 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 25474793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).