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

C26H22N4O3 — CID 41118334

IUPACN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
InChIInChI=1S/C26H22N4O3/c1-16-8-6-7-11-20(16)24-21(15-30(29-24)19-9-4-3-5-10-19)26(32)27-18-12-13-23-22(14-18)28-25(31)17(2)33-23/h3-15,17H,1-2H3,(H,27,32)(H,28,31)/t17-/m0/s1
InChIKeyZKKZMWRZOCEOSW-KRWDZBQOSA-N
MW438.49 g/mol
LogP4.82
Rot. Bonds4

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

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 41118334) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID41118334
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
InChIInChI=1S/C26H22N4O3/c1-16-8-6-7-11-20(16)24-21(15-30(29-24)19-9-4-3-5-10-19)26(32)27-18-12-13-23-22(14-18)28-25(31)17(2)33-23/h3-15,17H,1-2H3,(H,27,32)(H,28,31)/t17-/m0/s1
InChIKeyZKKZMWRZOCEOSW-KRWDZBQOSA-N
XLogP4.82
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide
CID 41104750
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CID 26698161
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
2-hydroxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129767
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide
CID 41251415
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide
CID 99714129
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-1-carboxamide
CID 41096038
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 26288220
2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17413196
2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 40810154
3-cyclopropyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-5-carboxamide
CID 9437881
5-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 43051600

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide (CID 41118334) is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide is Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2.
What is the InChIKey of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is ZKKZMWRZOCEOSW-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-16-8-6-7-11-20(16)24-21(15-30(29-24)19-9-4-3-5-10-19)26(32)27-18-12-13-23-22(14-18)28-25(31)17(2)33-23/h3-15,17H,1-2H3,(H,27,32)(H,28,31)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide?
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 4.82, 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]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 41118334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).