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

C26H22N4O4 — CID 41104750

IUPAC3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
InChIInChI=1S/C26H22N4O4/c1-16-25(31)28-21-14-17(12-13-23(21)34-16)27-26(32)20-15-30(18-8-4-3-5-9-18)29-24(20)19-10-6-7-11-22(19)33-2/h3-16H,1-2H3,(H,27,32)(H,28,31)/t16-/m0/s1
InChIKeyQDLOIDHQABPSHC-INIZCTEOSA-N
MW454.49 g/mol
LogP4.52
Rot. Bonds5

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

3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 41104750) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide
PubChem CID41104750
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
InChIInChI=1S/C26H22N4O4/c1-16-25(31)28-21-14-17(12-13-23(21)34-16)27-26(32)20-15-30(18-8-4-3-5-9-18)29-24(20)19-10-6-7-11-22(19)33-2/h3-16H,1-2H3,(H,27,32)(H,28,31)/t16-/m0/s1
InChIKeyQDLOIDHQABPSHC-INIZCTEOSA-N
XLogP4.52
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 41118334
N-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 8744666
3-(2-methoxyphenyl)-1-phenyl-N-pyridin-4-ylpyrazole-4-carboxamide
CID 30157703
3-(2-methoxyphenyl)-N-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 8760149
3-methoxy-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-2-carboxamide
CID 9145079
3-(2-methoxyphenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-1-phenylpyrazole-4-carboxamide
CID 35606382
N-[4-(diethylcarbamoyl)phenyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 34544116
3-(2-methoxyphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-phenylpyrazole-4-carboxamide
CID 55451977
2,4-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17392422
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide (CID 41104750) is 3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide is COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2.
What is the InChIKey of 3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is QDLOIDHQABPSHC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-16-25(31)28-21-14-17(12-13-23(21)34-16)27-26(32)20-15-30(18-8-4-3-5-9-18)29-24(20)19-10-6-7-11-22(19)33-2/h3-16H,1-2H3,(H,27,32)(H,28,31)/t16-/m0/s1.
What are the key properties of 3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide?
3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 41104750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).