6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one

C19H16FN3O2 — CID 56925792

IUPAC6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESCCc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H16FN3O2/c1-2-14-10-17(23(22-14)15-6-4-13(20)5-7-15)12-3-8-18-16(9-12)21-19(24)11-25-18/h3-10H,2,11H2,1H3,(H,21,24)
InChIKeyLPFDCHPWYGBTDH-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.57
Rot. Bonds3

About 6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one

6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 56925792) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
PubChem CID56925792
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESCCc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H16FN3O2/c1-2-14-10-17(23(22-14)15-6-4-13(20)5-7-15)12-3-8-18-16(9-12)21-19(24)11-25-18/h3-10H,2,11H2,1H3,(H,21,24)
InChIKeyLPFDCHPWYGBTDH-UHFFFAOYSA-N
XLogP3.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-(4-Fluoro-2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-1,4-benzoxazin-3(4H)-one
CID 24883012
6-[1-(2,2-Difluoro-3-Hydroxypropyl)-5-(4-Fluorophenyl)-3-Methyl-1h-Pyrazol-4-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 59281403
6-(1-o-Tolyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 24883011
8-Fluoro-6-(1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 24883054
6-(1-(4-Fluoro-2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-8-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 24883055
6-[5-(4-Fluorophenyl)-1,3-dimethyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 45275745
1-(4-Fluorophenyl)-5-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1H-pyrazole-3-carbonitrile
CID 56925570
6-(1-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925793
6-(1-(4-Fluorophenyl)-3-(perfluoroethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925794
6-(1-(2-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925905
6-(1-(2-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925907
6-(1-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925908

Frequently Asked Questions

What is the IUPAC name of 6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one (CID 56925792) is 6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one is CCc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LPFDCHPWYGBTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-2-14-10-17(23(22-14)15-6-4-13(20)5-7-15)12-3-8-18-16(9-12)21-19(24)11-25-18/h3-10H,2,11H2,1H3,(H,21,24).
What are the key properties of 6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 337.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 56925792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).