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

C22H22FN3O2 — CID 59281540

IUPAC6-[1-butyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2/c1-3-4-11-26-22(15-5-8-17(23)9-6-15)21(14(2)25-26)16-7-10-19-18(12-16)24-20(27)13-28-19/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,27)
InChIKeyFQMFTUCSUZPVDH-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.80
Rot. Bonds5

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

6-[1-butyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281540) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 6-[1-butyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-butyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281540
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name6-[1-butyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2/c1-3-4-11-26-22(15-5-8-17(23)9-6-15)21(14(2)25-26)16-7-10-19-18(12-16)24-20(27)13-28-19/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,27)
InChIKeyFQMFTUCSUZPVDH-UHFFFAOYSA-N
XLogP4.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-butyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-butyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281540) is 6-[1-butyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-butyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-butyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is CCCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1.
What is the InChIKey of 6-[1-butyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FQMFTUCSUZPVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-3-4-11-26-22(15-5-8-17(23)9-6-15)21(14(2)25-26)16-7-10-19-18(12-16)24-20(27)13-28-19/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,27).
What are the key properties of 6-[1-butyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[1-butyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 379.44 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-butyl-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).