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

C21H20FN3O2 — CID 59281354

IUPAC6-[5-(4-fluorophenyl)-3-methyl-1-propylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O2/c1-3-10-25-21(14-4-7-16(22)8-5-14)20(13(2)24-25)15-6-9-18-17(11-15)23-19(26)12-27-18/h4-9,11H,3,10,12H2,1-2H3,(H,23,26)
InChIKeyJWPRVWWCLUAMTI-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.41
Rot. Bonds4

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

6-[5-(4-fluorophenyl)-3-methyl-1-propylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281354) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-3-methyl-1-propylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-3-methyl-1-propylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281354
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name6-[5-(4-fluorophenyl)-3-methyl-1-propylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O2/c1-3-10-25-21(14-4-7-16(22)8-5-14)20(13(2)24-25)15-6-9-18-17(11-15)23-19(26)12-27-18/h4-9,11H,3,10,12H2,1-2H3,(H,23,26)
InChIKeyJWPRVWWCLUAMTI-UHFFFAOYSA-N
XLogP4.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.41
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)-3-methyl-1-propylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-3-methyl-1-propylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281354) is 6-[5-(4-fluorophenyl)-3-methyl-1-propylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-3-methyl-1-propylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-3-methyl-1-propylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is CCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1.
What is the InChIKey of 6-[5-(4-fluorophenyl)-3-methyl-1-propylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JWPRVWWCLUAMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-3-10-25-21(14-4-7-16(22)8-5-14)20(13(2)24-25)15-6-9-18-17(11-15)23-19(26)12-27-18/h4-9,11H,3,10,12H2,1-2H3,(H,23,26).
What are the key properties of 6-[5-(4-fluorophenyl)-3-methyl-1-propylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-3-methyl-1-propylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 365.41 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-3-methyl-1-propylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).