N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide

C25H20N4O3 — CID 41251415

IUPACN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)cc2NC1=O
InChIInChI=1S/C25H20N4O3/c1-16-24(30)27-21-14-18(12-13-23(21)32-16)26-25(31)22-15-20(17-8-4-2-5-9-17)28-29(22)19-10-6-3-7-11-19/h2-16H,1H3,(H,26,31)(H,27,30)/t16-/m0/s1
InChIKeyBCUCKSAWGLOVKT-INIZCTEOSA-N
MW424.46 g/mol
LogP4.51
Rot. Bonds4

About N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide (PubChem CID 41251415) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide
PubChem CID41251415
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)cc2NC1=O
InChIInChI=1S/C25H20N4O3/c1-16-24(30)27-21-14-18(12-13-23(21)32-16)26-25(31)22-15-20(17-8-4-2-5-9-17)28-29(22)19-10-6-3-7-11-19/h2-16H,1H3,(H,26,31)(H,27,30)/t16-/m0/s1
InChIKeyBCUCKSAWGLOVKT-INIZCTEOSA-N
XLogP4.51
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-cyclopropyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-5-carboxamide
CID 9437881
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide
CID 99714129
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
5-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 9145445
2-hydroxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129767
5-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 43051600
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 41118334
N-(4-methoxyphenyl)-1,3-diphenylpyrazole-5-carboxamide
CID 7900022
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-1-carboxamide
CID 41096038
2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 40810154

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide (CID 41251415) is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide is C[C@@H]1Oc2ccc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)cc2NC1=O.
What is the InChIKey of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide?
The InChIKey is BCUCKSAWGLOVKT-INIZCTEOSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-16-24(30)27-21-14-18(12-13-23(21)32-16)26-25(31)22-15-20(17-8-4-2-5-9-17)28-29(22)19-10-6-3-7-11-19/h2-16H,1H3,(H,26,31)(H,27,30)/t16-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide?
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide is sourced from PubChem (CID 41251415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).