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

C20H18FN3O2 — CID 59281329

IUPAC6-[1-ethyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c1-3-24-20(13-4-7-15(21)8-5-13)19(12(2)23-24)14-6-9-17-16(10-14)22-18(25)11-26-17/h4-10H,3,11H2,1-2H3,(H,22,25)
InChIKeyPDLOYUHTWCCRIM-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.02
Rot. Bonds3

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

6-[1-ethyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281329) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 6-[1-ethyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-ethyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281329
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name6-[1-ethyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c1-3-24-20(13-4-7-15(21)8-5-13)19(12(2)23-24)14-6-9-17-16(10-14)22-18(25)11-26-17/h4-10H,3,11H2,1-2H3,(H,22,25)
InChIKeyPDLOYUHTWCCRIM-UHFFFAOYSA-N
XLogP4.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-ethyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-ethyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281329) is 6-[1-ethyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-ethyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-ethyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is CCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1.
What is the InChIKey of 6-[1-ethyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is PDLOYUHTWCCRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-3-24-20(13-4-7-15(21)8-5-13)19(12(2)23-24)14-6-9-17-16(10-14)22-18(25)11-26-17/h4-10H,3,11H2,1-2H3,(H,22,25).
What are the key properties of 6-[1-ethyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[1-ethyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 351.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-ethyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).