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

C18H13FN4O3 — CID 56925569

IUPAC1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide
SMILESNC(=O)c1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H13FN4O3/c19-11-2-4-12(5-3-11)23-15(8-14(22-23)18(20)25)10-1-6-16-13(7-10)21-17(24)9-26-16/h1-8H,9H2,(H2,20,25)(H,21,24)
InChIKeyIJRAYLYJBLOFDB-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.11
Rot. Bonds3

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

1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide (PubChem CID 56925569) has the molecular formula C18H13FN4O3 and a molecular weight of 352.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide
PubChem CID56925569
Molecular FormulaC18H13FN4O3
Molecular Weight352.33 g/mol
Exact Mass352.10
IUPAC Name1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide
SMILESNC(=O)c1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H13FN4O3/c19-11-2-4-12(5-3-11)23-15(8-14(22-23)18(20)25)10-1-6-16-13(7-10)21-17(24)9-26-16/h1-8H,9H2,(H2,20,25)(H,21,24)
InChIKeyIJRAYLYJBLOFDB-UHFFFAOYSA-N
XLogP2.11
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.11
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-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide (CID 56925569) is 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide is NC(=O)c1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide?
The InChIKey is IJRAYLYJBLOFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3/c19-11-2-4-12(5-3-11)23-15(8-14(22-23)18(20)25)10-1-6-16-13(7-10)21-17(24)9-26-16/h1-8H,9H2,(H2,20,25)(H,21,24).
What are the key properties of 1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide?
1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide has a molecular weight of 352.33 g/mol, XLogP of 2.11, 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-carboxamide is sourced from PubChem (CID 56925569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).