3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole

C12H11N3O — CID 23537432

IUPAC3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole
SMILESCc1onc2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C12H11N3O/c1-8-11-5-9(3-4-12(11)14-16-8)10-6-13-15(2)7-10/h3-7H,1-2H3
InChIKeyOOHDGDZOCHUSQE-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.54
Rot. Bonds1

About 3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole

3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole (PubChem CID 23537432) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole.

Molecular Properties

Compound Name3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole
PubChem CID23537432
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole
SMILESCc1onc2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C12H11N3O/c1-8-11-5-9(3-4-12(11)14-16-8)10-6-13-15(2)7-10/h3-7H,1-2H3
InChIKeyOOHDGDZOCHUSQE-UHFFFAOYSA-N
XLogP2.54
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole
CID 90391133
5-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole
CID 155277374
3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
CID 123423735
3-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-4-ol
CID 168925716
4-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 118693272
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole
CID 58641815
1-methyl-4-(4-phenylphenyl)pyrazole
CID 135064285
5-bromo-3-methyl-2,1-benzoxazole;ethane
CID 90694027
6-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-amine
CID 118184961
5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-amine
CID 176983699
2-N-methoxy-1-N-methyl-4-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 166844202
7-(1-methylpyrazol-4-yl)isoquinoline
CID 134091205

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole?
The IUPAC name of 3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole (CID 23537432) is 3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole.
What is the SMILES notation for 3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole?
The canonical SMILES for 3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole is Cc1onc2ccc(-c3cnn(C)c3)cc12.
What is the InChIKey of 3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole?
The InChIKey is OOHDGDZOCHUSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-8-11-5-9(3-4-12(11)14-16-8)10-6-13-15(2)7-10/h3-7H,1-2H3.
What are the key properties of 3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole?
3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole has a molecular weight of 213.24 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole is sourced from PubChem (CID 23537432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).