2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one

C12H9N3O3 — CID 131868990

IUPAC2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(C(=O)c2ccc3ocnc3c2)C(=O)C1
InChIInChI=1S/C12H9N3O3/c1-7-4-11(16)15(14-7)12(17)8-2-3-10-9(5-8)13-6-18-10/h2-3,5-6H,4H2,1H3
InChIKeyNBTHGZRSYZYTSU-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.58
Rot. Bonds1

About 2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one

2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 131868990) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one
PubChem CID131868990
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(C(=O)c2ccc3ocnc3c2)C(=O)C1
InChIInChI=1S/C12H9N3O3/c1-7-4-11(16)15(14-7)12(17)8-2-3-10-9(5-8)13-6-18-10/h2-3,5-6H,4H2,1H3
InChIKeyNBTHGZRSYZYTSU-UHFFFAOYSA-N
XLogP1.58
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(1,3-benzoxazole-5-carbonyl)piperazine-1-carboxylate
CID 110399443
1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 90363778
1-(1,3-benzoxazol-5-yl)propan-1-one
CID 119084710
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone
CID 110399436
[4-(1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 110399432
[4-(1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-cyclopentylmethanone
CID 110399395
1,3-benzoxazol-5-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110388164
N-tert-butyl-1,3-benzoxazole-5-carboxamide
CID 110388151
1-(1,3-benzoxazol-5-yl)-3-piperidin-1-ylpropan-1-one
CID 58514109
1,3-benzoxazol-5-yl-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171945668
N-[1-[1-(1,3-benzoxazole-5-carbonyl)-3-hydroxypyrrolidin-3-yl]ethyl]acetamide
CID 166319225
1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione
CID 90363785

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one (CID 131868990) is 2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one is CC1=NN(C(=O)c2ccc3ocnc3c2)C(=O)C1.
What is the InChIKey of 2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is NBTHGZRSYZYTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-7-4-11(16)15(14-7)12(17)8-2-3-10-9(5-8)13-6-18-10/h2-3,5-6H,4H2,1H3.
What are the key properties of 2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one?
2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 243.22 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazole-5-carbonyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 131868990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).