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

C19H16FN3O2 — CID 45275745

IUPAC6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H16FN3O2/c1-11-18(13-5-8-16-15(9-13)21-17(24)10-25-16)19(23(2)22-11)12-3-6-14(20)7-4-12/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyJYTZGWOWCXONQX-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.53
Rot. Bonds2

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

6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 45275745) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID45275745
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H16FN3O2/c1-11-18(13-5-8-16-15(9-13)21-17(24)10-25-16)19(23(2)22-11)12-3-6-14(20)7-4-12/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyJYTZGWOWCXONQX-UHFFFAOYSA-N
XLogP3.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.53
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
4-(1-(3-(5-acetyl-3-(4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 10303703
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
1-(4-Fluorophenyl)-5-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1H-pyrazole-3-carbonitrile
CID 56925570
6-(3-Ethyl-1-(4-fluorophenyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925792
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

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 45275745) is 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JYTZGWOWCXONQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-11-18(13-5-8-16-15(9-13)21-17(24)10-25-16)19(23(2)22-11)12-3-6-14(20)7-4-12/h3-9H,10H2,1-2H3,(H,21,24).
What are the key properties of 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 337.35 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 45275745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).