N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide

C15H13F3N4O3 — CID 91648324

IUPACN-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCc1c(C(F)(F)F)nn(C)c1NC(=O)c1cccc2c1OCC(=O)N2
InChIInChI=1S/C15H13F3N4O3/c1-7-12(15(16,17)18)21-22(2)13(7)20-14(24)8-4-3-5-9-11(8)25-6-10(23)19-9/h3-5H,6H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyGXGYRANGGAAOLW-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.33
Rot. Bonds2

About N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide

N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide (PubChem CID 91648324) has the molecular formula C15H13F3N4O3 and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide
PubChem CID91648324
Molecular FormulaC15H13F3N4O3
Molecular Weight354.29 g/mol
Exact Mass354.09
IUPAC NameN-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide
SMILESCc1c(C(F)(F)F)nn(C)c1NC(=O)c1cccc2c1OCC(=O)N2
InChIInChI=1S/C15H13F3N4O3/c1-7-12(15(16,17)18)21-22(2)13(7)20-14(24)8-4-3-5-9-11(8)25-6-10(23)19-9/h3-5H,6H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyGXGYRANGGAAOLW-UHFFFAOYSA-N
XLogP2.33
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide (CID 91648324) is N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide is Cc1c(C(F)(F)F)nn(C)c1NC(=O)c1cccc2c1OCC(=O)N2.
What is the InChIKey of N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
The InChIKey is GXGYRANGGAAOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3/c1-7-12(15(16,17)18)21-22(2)13(7)20-14(24)8-4-3-5-9-11(8)25-6-10(23)19-9/h3-5H,6H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide?
N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide has a molecular weight of 354.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 91648324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).