N-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide

C28H25FN4O3 — CID 55916937

IUPACN-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)NC(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H25FN4O3/c1-17(20-11-15-23(16-12-20)31-27(35)21-9-13-22(29)14-10-21)30-28(36)26(34)25-18(2)32-33(19(25)3)24-7-5-4-6-8-24/h4-17H,1-3H3,(H,30,36)(H,31,35)
InChIKeyNJOZFGGEWWRXHC-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.94
Rot. Bonds7

About N-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide

N-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide (PubChem CID 55916937) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide
PubChem CID55916937
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC NameN-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)NC(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H25FN4O3/c1-17(20-11-15-23(16-12-20)31-27(35)21-9-13-22(29)14-10-21)30-28(36)26(34)25-18(2)32-33(19(25)3)24-7-5-4-6-8-24/h4-17H,1-3H3,(H,30,36)(H,31,35)
InChIKeyNJOZFGGEWWRXHC-UHFFFAOYSA-N
XLogP4.94
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxoacetamide
CID 24550122
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-oxoacetamide
CID 46698674
N-(4-fluorophenyl)-3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892669
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 60593095
N-[4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]phenyl]cyclopropanecarboxamide
CID 26059043
2-oxo-N-(1-phenylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 84962872
2-fluoro-N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]benzamide
CID 55916551
N-(3,4-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26245099
1-(4-fluorophenyl)-3,5-dimethyl-N-pyridin-4-ylpyrazole-4-carboxamide
CID 25336520
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 55468361
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575282
4-[(4-chlorobenzoyl)amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzamide
CID 21369168

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide (CID 55916937) is N-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)NC(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide?
The InChIKey is NJOZFGGEWWRXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-17(20-11-15-23(16-12-20)31-27(35)21-9-13-22(29)14-10-21)30-28(36)26(34)25-18(2)32-33(19(25)3)24-7-5-4-6-8-24/h4-17H,1-3H3,(H,30,36)(H,31,35).
What are the key properties of N-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide?
N-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide has a molecular weight of 484.53 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]ethyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 55916937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).