N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide

C27H23N5O5 — CID 55334875

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
SMILESCc1c(NC(=O)c2cccc(NC(=O)Cn3c(=O)oc4ccccc43)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H23N5O5/c1-17-24(26(35)32(30(17)2)20-11-4-3-5-12-20)29-25(34)18-9-8-10-19(15-18)28-23(33)16-31-21-13-6-7-14-22(21)37-27(31)36/h3-15H,16H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyVSFBQMAAWSCYHY-UHFFFAOYSA-N
MW497.51 g/mol
LogP3.28
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide (PubChem CID 55334875) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
PubChem CID55334875
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
SMILESCc1c(NC(=O)c2cccc(NC(=O)Cn3c(=O)oc4ccccc43)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H23N5O5/c1-17-24(26(35)32(30(17)2)20-11-4-3-5-12-20)29-25(34)18-9-8-10-19(15-18)28-23(33)16-31-21-13-6-7-14-22(21)37-27(31)36/h3-15H,16H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyVSFBQMAAWSCYHY-UHFFFAOYSA-N
XLogP3.28
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]carbamate
CID 29197905
N-(3-hydroxyphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 18886705
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
(2R)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 9466733
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-fluoro-4-methylbenzamide
CID 46615919
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide
CID 55883256
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide
CID 23737667
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 41324581
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 55374177
5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide
CID 46615911
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-1,3-benzodioxole-4-carboxamide
CID 55974288

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide (CID 55334875) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide is Cc1c(NC(=O)c2cccc(NC(=O)Cn3c(=O)oc4ccccc43)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide?
The InChIKey is VSFBQMAAWSCYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5/c1-17-24(26(35)32(30(17)2)20-11-4-3-5-12-20)29-25(34)18-9-8-10-19(15-18)28-23(33)16-31-21-13-6-7-14-22(21)37-27(31)36/h3-15H,16H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide has a molecular weight of 497.51 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide is sourced from PubChem (CID 55334875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).