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

C20H18FN3O2 — CID 45274764

IUPAC6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-5-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1nn(C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1C)NC(=O)CO2
InChIInChI=1S/C20H18FN3O2/c1-11-15(8-9-16-19(11)22-17(25)10-26-16)18-12(2)23-24(3)20(18)13-4-6-14(21)7-5-13/h4-9H,10H2,1-3H3,(H,22,25)
InChIKeyODMLEFSERIIIFV-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.84
Rot. Bonds2

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

6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-5-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 45274764) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-5-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-5-methyl-4H-1,4-benzoxazin-3-one
PubChem CID45274764
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-5-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1nn(C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1C)NC(=O)CO2
InChIInChI=1S/C20H18FN3O2/c1-11-15(8-9-16-19(11)22-17(25)10-26-16)18-12(2)23-24(3)20(18)13-4-6-14(21)7-5-13/h4-9H,10H2,1-3H3,(H,22,25)
InChIKeyODMLEFSERIIIFV-UHFFFAOYSA-N
XLogP3.84
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.84
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)-1,3-dimethylpyrazol-4-yl]-5-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-5-methyl-4H-1,4-benzoxazin-3-one (CID 45274764) is 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-5-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-5-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-5-methyl-4H-1,4-benzoxazin-3-one is Cc1nn(C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1C)NC(=O)CO2.
What is the InChIKey of 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-5-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ODMLEFSERIIIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-11-15(8-9-16-19(11)22-17(25)10-26-16)18-12(2)23-24(3)20(18)13-4-6-14(21)7-5-13/h4-9H,10H2,1-3H3,(H,22,25).
What are the key properties of 6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-5-methyl-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-5-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 351.38 g/mol, XLogP of 3.84, 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]-5-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 45274764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).