1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid

C18H12FN3O4 — CID 56926008

IUPAC1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid
SMILESO=C1COc2ccc(-c3cc(C(=O)O)nn3-c3ccc(F)cc3)cc2N1
InChIInChI=1S/C18H12FN3O4/c19-11-2-4-12(5-3-11)22-15(8-14(21-22)18(24)25)10-1-6-16-13(7-10)20-17(23)9-26-16/h1-8H,9H2,(H,20,23)(H,24,25)
InChIKeyGQQGMSDTZRJRRW-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.71
Rot. Bonds3

About 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid

1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid (PubChem CID 56926008) has the molecular formula C18H12FN3O4 and a molecular weight of 353.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid
PubChem CID56926008
Molecular FormulaC18H12FN3O4
Molecular Weight353.31 g/mol
Exact Mass353.08
IUPAC Name1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid
SMILESO=C1COc2ccc(-c3cc(C(=O)O)nn3-c3ccc(F)cc3)cc2N1
InChIInChI=1S/C18H12FN3O4/c19-11-2-4-12(5-3-11)22-15(8-14(21-22)18(24)25)10-1-6-16-13(7-10)20-17(23)9-26-16/h1-8H,9H2,(H,20,23)(H,24,25)
InChIKeyGQQGMSDTZRJRRW-UHFFFAOYSA-N
XLogP2.71
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid (CID 56926008) is 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid is O=C1COc2ccc(-c3cc(C(=O)O)nn3-c3ccc(F)cc3)cc2N1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid?
The InChIKey is GQQGMSDTZRJRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O4/c19-11-2-4-12(5-3-11)22-15(8-14(21-22)18(24)25)10-1-6-16-13(7-10)20-17(23)9-26-16/h1-8H,9H2,(H,20,23)(H,24,25).
What are the key properties of 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid?
1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid has a molecular weight of 353.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 56926008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).