N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C25H20N4O3 — CID 55381378

IUPACN-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)cc2N1
InChIInChI=1S/C25H20N4O3/c30-23-16-32-22-12-11-18(13-21(22)27-23)25(31)26-14-19-15-29(20-9-5-2-6-10-20)28-24(19)17-7-3-1-4-8-17/h1-13,15H,14,16H2,(H,26,31)(H,27,30)
InChIKeyCBEHISLCBKQNJH-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.80
Rot. Bonds5

About N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 55381378) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID55381378
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)cc2N1
InChIInChI=1S/C25H20N4O3/c30-23-16-32-22-12-11-18(13-21(22)27-23)25(31)26-14-19-15-29(20-9-5-2-6-10-20)28-24(19)17-7-3-1-4-8-17/h1-13,15H,14,16H2,(H,26,31)(H,27,30)
InChIKeyCBEHISLCBKQNJH-UHFFFAOYSA-N
XLogP3.80
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide
CID 17459376
N-[(2-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023814
3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19288807
3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19513258
N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 146123555
N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 847892
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703414
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(methoxymethyl)benzamide
CID 24548704
3-oxo-N-[(1-phenyltetrazol-5-yl)methyl]-4H-1,4-benzoxazine-7-carboxamide
CID 119072038
N-[(1,3-diphenylpyrazol-4-yl)methyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 24606874

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 55381378) is N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is O=C1COc2ccc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)cc2N1.
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is CBEHISLCBKQNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c30-23-16-32-22-12-11-18(13-21(22)27-23)25(31)26-14-19-15-29(20-9-5-2-6-10-20)28-24(19)17-7-3-1-4-8-17/h1-13,15H,14,16H2,(H,26,31)(H,27,30).
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 55381378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).