(5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone

C15H15F2N3O2 — CID 138030825

IUPAC(5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCOc3c(F)ccc(F)c32)n(C)n1
InChIInChI=1S/C15H15F2N3O2/c1-3-9-8-12(19(2)18-9)15(21)20-6-7-22-14-11(17)5-4-10(16)13(14)20/h4-5,8H,3,6-7H2,1-2H3
InChIKeyDEMGHZPEPMZAIW-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.30
Rot. Bonds2

About (5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone

(5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone (PubChem CID 138030825) has the molecular formula C15H15F2N3O2 and a molecular weight of 307.30 g/mol. Its IUPAC name is (5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name(5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
PubChem CID138030825
Molecular FormulaC15H15F2N3O2
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name(5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCOc3c(F)ccc(F)c32)n(C)n1
InChIInChI=1S/C15H15F2N3O2/c1-3-9-8-12(19(2)18-9)15(21)20-6-7-22-14-11(17)5-4-10(16)13(14)20/h4-5,8H,3,6-7H2,1-2H3
InChIKeyDEMGHZPEPMZAIW-UHFFFAOYSA-N
XLogP2.30
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,4-difluoro-phenyl)-2-phenoxymethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 57411802
5-(2-Fluorophenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973795
5-(3,4-Difluorophenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973817
5-(4-Methoxyphenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67974041
2-[(4-Fluorophenoxy)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67974346
5-(3-Fluorophenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67974464
5-(4-Fluorophenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67974644
2-[(2-Fluorophenoxy)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67974705
2-[(3-Fluorophenoxy)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67975734
(7R)-5-(4-fluorophenyl)-7-methyl-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118575176
4-[2-(3,5-Dimethyl-pyrazol-1-yl)-2-oxo-ethyl]-4H-benzo[1,4]oxazin-3-one
CID 653451
1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-1-methyl-1H-pyrazol-3-ylmethyl}-piperidin-2-one
CID 44316072

Frequently Asked Questions

What is the IUPAC name of (5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The IUPAC name of (5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone (CID 138030825) is (5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for (5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for (5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone is CCc1cc(C(=O)N2CCOc3c(F)ccc(F)c32)n(C)n1.
What is the InChIKey of (5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The InChIKey is DEMGHZPEPMZAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O2/c1-3-9-8-12(19(2)18-9)15(21)20-6-7-22-14-11(17)5-4-10(16)13(14)20/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of (5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone?
(5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone has a molecular weight of 307.30 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 138030825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).