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

C19H14F3N3O2 — CID 56925909

IUPAC6-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C19H14F3N3O2/c1-11-2-5-13(6-3-11)25-15(9-17(24-25)19(20,21)22)12-4-7-16-14(8-12)23-18(26)10-27-16/h2-9H,10H2,1H3,(H,23,26)
InChIKeyGADDPWPWZOYFMH-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.20
Rot. Bonds2

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

6-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 56925909) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is 6-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
PubChem CID56925909
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name6-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C19H14F3N3O2/c1-11-2-5-13(6-3-11)25-15(9-17(24-25)19(20,21)22)12-4-7-16-14(8-12)23-18(26)10-27-16/h2-9H,10H2,1H3,(H,23,26)
InChIKeyGADDPWPWZOYFMH-UHFFFAOYSA-N
XLogP4.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one (CID 56925909) is 6-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one is Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of 6-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is GADDPWPWZOYFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c1-11-2-5-13(6-3-11)25-15(9-17(24-25)19(20,21)22)12-4-7-16-14(8-12)23-18(26)10-27-16/h2-9H,10H2,1H3,(H,23,26).
What are the key properties of 6-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
6-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 373.33 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 56925909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).