6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one

C19H13F4N3O2 — CID 24883012

IUPAC6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H13F4N3O2/c1-10-6-12(20)3-4-14(10)26-15(8-17(25-26)19(21,22)23)11-2-5-16-13(7-11)24-18(27)9-28-16/h2-8H,9H2,1H3,(H,24,27)
InChIKeyKLPDOSFCNONAFF-UHFFFAOYSA-N
MW391.32 g/mol
LogP4.34
Rot. Bonds2

About 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one

6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 24883012) has the molecular formula C19H13F4N3O2 and a molecular weight of 391.32 g/mol. Its IUPAC name is 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
PubChem CID24883012
Molecular FormulaC19H13F4N3O2
Molecular Weight391.32 g/mol
Exact Mass391.09
IUPAC Name6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H13F4N3O2/c1-10-6-12(20)3-4-14(10)26-15(8-17(25-26)19(21,22)23)11-2-5-16-13(7-11)24-18(27)9-28-16/h2-8H,9H2,1H3,(H,24,27)
InChIKeyKLPDOSFCNONAFF-UHFFFAOYSA-N
XLogP4.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one (CID 24883012) is 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one is Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KLPDOSFCNONAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O2/c1-10-6-12(20)3-4-14(10)26-15(8-17(25-26)19(21,22)23)11-2-5-16-13(7-11)24-18(27)9-28-16/h2-8H,9H2,1H3,(H,24,27).
What are the key properties of 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 391.32 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 24883012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).