6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one

C22H22FN3O2 — CID 59281281

IUPAC6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CC(C)C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H22FN3O2/c1-13(2)11-26-22(15-4-7-17(23)8-5-15)21(14(3)25-26)16-6-9-19-18(10-16)24-20(27)12-28-19/h4-10,13H,11-12H2,1-3H3,(H,24,27)
InChIKeyJGAKOXMSUKTZLQ-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.65
Rot. Bonds4

About 6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281281) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281281
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CC(C)C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H22FN3O2/c1-13(2)11-26-22(15-4-7-17(23)8-5-15)21(14(3)25-26)16-6-9-19-18(10-16)24-20(27)12-28-19/h4-10,13H,11-12H2,1-3H3,(H,24,27)
InChIKeyJGAKOXMSUKTZLQ-UHFFFAOYSA-N
XLogP4.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281281) is 6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(CC(C)C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JGAKOXMSUKTZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-13(2)11-26-22(15-4-7-17(23)8-5-15)21(14(3)25-26)16-6-9-19-18(10-16)24-20(27)12-28-19/h4-10,13H,11-12H2,1-3H3,(H,24,27).
What are the key properties of 6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 379.44 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).