5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide

C25H20ClFN4O3 — CID 46615911

IUPAC5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide
SMILESCc1c(NC(=O)c2cccc(NC(=O)c3cc(Cl)ccc3F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H20ClFN4O3/c1-15-22(25(34)31(30(15)2)19-9-4-3-5-10-19)29-23(32)16-7-6-8-18(13-16)28-24(33)20-14-17(26)11-12-21(20)27/h3-14H,1-2H3,(H,28,33)(H,29,32)
InChIKeyMAQGTLVKQNREQI-UHFFFAOYSA-N
MW478.91 g/mol
LogP4.78
Rot. Bonds5

About 5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide

5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide (PubChem CID 46615911) has the molecular formula C25H20ClFN4O3 and a molecular weight of 478.91 g/mol. Its IUPAC name is 5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide
PubChem CID46615911
Molecular FormulaC25H20ClFN4O3
Molecular Weight478.91 g/mol
Exact Mass478.12
IUPAC Name5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide
SMILESCc1c(NC(=O)c2cccc(NC(=O)c3cc(Cl)ccc3F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H20ClFN4O3/c1-15-22(25(34)31(30(15)2)19-9-4-3-5-10-19)29-23(32)16-7-6-8-18(13-16)28-24(33)20-14-17(26)11-12-21(20)27/h3-14H,1-2H3,(H,28,33)(H,29,32)
InChIKeyMAQGTLVKQNREQI-UHFFFAOYSA-N
XLogP4.78
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-fluoro-4-methylbenzamide
CID 46615919
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 4858127
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-1,3-benzodioxole-4-carboxamide
CID 55974288
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-iodobenzamide
CID 39705744
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
tert-butyl N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]carbamate
CID 29197905
4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4198300
3-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
CID 1298459
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
(2R)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 9466733

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide?
The IUPAC name of 5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide (CID 46615911) is 5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for 5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide?
The canonical SMILES for 5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide is Cc1c(NC(=O)c2cccc(NC(=O)c3cc(Cl)ccc3F)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide?
The InChIKey is MAQGTLVKQNREQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O3/c1-15-22(25(34)31(30(15)2)19-9-4-3-5-10-19)29-23(32)16-7-6-8-18(13-16)28-24(33)20-14-17(26)11-12-21(20)27/h3-14H,1-2H3,(H,28,33)(H,29,32).
What are the key properties of 5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide?
5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide has a molecular weight of 478.91 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 46615911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).