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

C18H14FN3O2 — CID 59281312

IUPAC6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCn1ncc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O2/c1-22-18(11-2-5-13(19)6-3-11)14(9-20-22)12-4-7-16-15(8-12)21-17(23)10-24-16/h2-9H,10H2,1H3,(H,21,23)
InChIKeyYGUFFARYBRSEJV-UHFFFAOYSA-N
MW323.33 g/mol
LogP3.22
Rot. Bonds2

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

6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281312) has the molecular formula C18H14FN3O2 and a molecular weight of 323.33 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281312
Molecular FormulaC18H14FN3O2
Molecular Weight323.33 g/mol
Exact Mass323.11
IUPAC Name6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCn1ncc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O2/c1-22-18(11-2-5-13(19)6-3-11)14(9-20-22)12-4-7-16-15(8-12)21-17(23)10-24-16/h2-9H,10H2,1H3,(H,21,23)
InChIKeyYGUFFARYBRSEJV-UHFFFAOYSA-N
XLogP3.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281312) is 6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cn1ncc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1.
What is the InChIKey of 6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YGUFFARYBRSEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2/c1-22-18(11-2-5-13(19)6-3-11)14(9-20-22)12-4-7-16-15(8-12)21-17(23)10-24-16/h2-9H,10H2,1H3,(H,21,23).
What are the key properties of 6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 323.33 g/mol, XLogP of 3.22, 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-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).