N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

C17H23N3O2 — CID 51161883

IUPACN-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESCCCCNC(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C17H23N3O2/c1-2-3-12-18-16(21)9-10-17(22)20-13-11-15(19-20)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,18,21)
InChIKeyLRKYEOWILMWOCS-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.32
Rot. Bonds7

About N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (PubChem CID 51161883) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.

Molecular Properties

Compound NameN-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
PubChem CID51161883
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESCCCCNC(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C17H23N3O2/c1-2-3-12-18-16(21)9-10-17(22)20-13-11-15(19-20)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,18,21)
InChIKeyLRKYEOWILMWOCS-UHFFFAOYSA-N
XLogP2.32
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55346332
N-(3-morpholin-4-ylpropyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55347239
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]butanamide
CID 55931424
N-(3-imidazol-1-ylpropyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 51162149
N-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55376217
N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 95628026
N-[1-(4-ethylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 51164409
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2-propoxyphenyl)butanamide
CID 30236494
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55662815
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 24640207
N-cyclopentyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18106168
N-(4-anilinophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18292961

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The IUPAC name of N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (CID 51161883) is N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.
What is the SMILES notation for N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The canonical SMILES for N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is CCCCNC(=O)CCC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The InChIKey is LRKYEOWILMWOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-2-3-12-18-16(21)9-10-17(22)20-13-11-15(19-20)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,18,21).
What are the key properties of N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide has a molecular weight of 301.39 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is sourced from PubChem (CID 51161883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).