N-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

C23H24BrN3O2 — CID 55982191

IUPACN-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)NC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C23H24BrN3O2/c24-19-9-4-8-18(16-19)23(13-5-14-23)25-21(28)10-11-22(29)27-15-12-20(26-27)17-6-2-1-3-7-17/h1-4,6-9,16H,5,10-15H2,(H,25,28)
InChIKeyJXAYCLVSVFQNEP-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.36
Rot. Bonds6

About N-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

N-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (PubChem CID 55982191) has the molecular formula C23H24BrN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
PubChem CID55982191
Molecular FormulaC23H24BrN3O2
Molecular Weight454.37 g/mol
Exact Mass453.11
IUPAC NameN-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)NC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C23H24BrN3O2/c24-19-9-4-8-18(16-19)23(13-5-14-23)25-21(28)10-11-22(29)27-15-12-20(26-27)17-6-2-1-3-7-17/h1-4,6-9,16H,5,10-15H2,(H,25,28)
InChIKeyJXAYCLVSVFQNEP-UHFFFAOYSA-N
XLogP4.36
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-amino-N-[1-(3-bromophenyl)cyclobutyl]heptanamide;hydrochloride
CID 119744837
N-cyclohexyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18108648
2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 86892560
N-(4-anilinophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18292961
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55467936
(2S)-4-methylsulfanyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]butanamide
CID 155953207
3-acetamido-N-[1-(3-bromophenyl)cyclobutyl]-3-phenylpropanamide
CID 55981804
N-[1-(3-bromophenyl)cyclobutyl]-2-(tetrazol-1-yl)acetamide
CID 51090736
N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 60569276
N-(3-morpholin-4-ylpropyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55347239
N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55376217
N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55538779

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The IUPAC name of N-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (CID 55982191) is N-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.
What is the SMILES notation for N-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The canonical SMILES for N-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)NC1(c2cccc(Br)c2)CCC1.
What is the InChIKey of N-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The InChIKey is JXAYCLVSVFQNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O2/c24-19-9-4-8-18(16-19)23(13-5-14-23)25-21(28)10-11-22(29)27-15-12-20(26-27)17-6-2-1-3-7-17/h1-4,6-9,16H,5,10-15H2,(H,25,28).
What are the key properties of N-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
N-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide has a molecular weight of 454.37 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)cyclobutyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is sourced from PubChem (CID 55982191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).