N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide

C28H26N8O3 — CID 166355397

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide
SMILESCc1c(NC(=O)c2cccc(NC(=O)NC(c3ccccc3)c3ncn[nH]3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H26N8O3/c1-18-23(27(38)36(35(18)2)22-14-7-4-8-15-22)32-26(37)20-12-9-13-21(16-20)31-28(39)33-24(25-29-17-30-34-25)19-10-5-3-6-11-19/h3-17,24H,1-2H3,(H,32,37)(H,29,30,34)(H2,31,33,39)
InChIKeyCKNUTQAKDYUNQP-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.77
Rot. Bonds7

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide (PubChem CID 166355397) has the molecular formula C28H26N8O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide
PubChem CID166355397
Molecular FormulaC28H26N8O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide
SMILESCc1c(NC(=O)c2cccc(NC(=O)NC(c3ccccc3)c3ncn[nH]3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H26N8O3/c1-18-23(27(38)36(35(18)2)22-14-7-4-8-15-22)32-26(37)20-12-9-13-21(16-20)31-28(39)33-24(25-29-17-30-34-25)19-10-5-3-6-11-19/h3-17,24H,1-2H3,(H,32,37)(H,29,30,34)(H2,31,33,39)
InChIKeyCKNUTQAKDYUNQP-UHFFFAOYSA-N
XLogP3.77
TPSA138.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate
CID 166355415
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-fluoro-4-methylbenzamide
CID 46615919
tert-butyl N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]carbamate
CID 29197905
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
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55974289
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
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
3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 4858127
ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate
CID 166217683

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide (CID 166355397) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide is Cc1c(NC(=O)c2cccc(NC(=O)NC(c3ccccc3)c3ncn[nH]3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide?
The InChIKey is CKNUTQAKDYUNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O3/c1-18-23(27(38)36(35(18)2)22-14-7-4-8-15-22)32-26(37)20-12-9-13-21(16-20)31-28(39)33-24(25-29-17-30-34-25)19-10-5-3-6-11-19/h3-17,24H,1-2H3,(H,32,37)(H,29,30,34)(H2,31,33,39).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide has a molecular weight of 522.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide is sourced from PubChem (CID 166355397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).