N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C25H18F3N5O3 — CID 118215154

IUPACN-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCN1C(=O)COc2cc(NC(=O)c3cc(-c4ccncc4)n(-c4ccc(C(F)(F)F)cc4)n3)ccc21
InChIInChI=1S/C25H18F3N5O3/c1-32-20-7-4-17(12-22(20)36-14-23(32)34)30-24(35)19-13-21(15-8-10-29-11-9-15)33(31-19)18-5-2-16(3-6-18)25(26,27)28/h2-13H,14H2,1H3,(H,30,35)
InChIKeyNJZRSYBHXSIEDV-UHFFFAOYSA-N
MW493.45 g/mol
LogP4.56
Rot. Bonds4

About N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 118215154) has the molecular formula C25H18F3N5O3 and a molecular weight of 493.45 g/mol. Its IUPAC name is N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID118215154
Molecular FormulaC25H18F3N5O3
Molecular Weight493.45 g/mol
Exact Mass493.14
IUPAC NameN-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCN1C(=O)COc2cc(NC(=O)c3cc(-c4ccncc4)n(-c4ccc(C(F)(F)F)cc4)n3)ccc21
InChIInChI=1S/C25H18F3N5O3/c1-32-20-7-4-17(12-22(20)36-14-23(32)34)30-24(35)19-13-21(15-8-10-29-11-9-15)33(31-19)18-5-2-16(3-6-18)25(26,27)28/h2-13H,14H2,1H3,(H,30,35)
InChIKeyNJZRSYBHXSIEDV-UHFFFAOYSA-N
XLogP4.56
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 118215154) is N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is CN1C(=O)COc2cc(NC(=O)c3cc(-c4ccncc4)n(-c4ccc(C(F)(F)F)cc4)n3)ccc21.
What is the InChIKey of N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is NJZRSYBHXSIEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O3/c1-32-20-7-4-17(12-22(20)36-14-23(32)34)30-24(35)19-13-21(15-8-10-29-11-9-15)33(31-19)18-5-2-16(3-6-18)25(26,27)28/h2-13H,14H2,1H3,(H,30,35).
What are the key properties of N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 493.45 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 118215154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).