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

C21H20FN3O3 — CID 59281531

IUPAC6-[5-(4-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H20FN3O3/c1-13-20(15-5-8-18-17(11-15)23-19(27)12-28-18)21(25(24-13)9-2-10-26)14-3-6-16(22)7-4-14/h3-8,11,26H,2,9-10,12H2,1H3,(H,23,27)
InChIKeyLDBAVKBZAANCHX-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.38
Rot. Bonds5

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

6-[5-(4-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281531) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281531
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name6-[5-(4-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H20FN3O3/c1-13-20(15-5-8-18-17(11-15)23-19(27)12-28-18)21(25(24-13)9-2-10-26)14-3-6-16(22)7-4-14/h3-8,11,26H,2,9-10,12H2,1H3,(H,23,27)
InChIKeyLDBAVKBZAANCHX-UHFFFAOYSA-N
XLogP3.38
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281531) is 6-[5-(4-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(CCCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[5-(4-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LDBAVKBZAANCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-13-20(15-5-8-18-17(11-15)23-19(27)12-28-18)21(25(24-13)9-2-10-26)14-3-6-16(22)7-4-14/h3-8,11,26H,2,9-10,12H2,1H3,(H,23,27).
What are the key properties of 6-[5-(4-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 381.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).