N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide

C29H30N4O4 — CID 24660002

IUPACN-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCCNC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H30N4O4/c1-37-24-14-12-22(13-15-24)26-20-25(21-8-4-2-5-9-21)32-33(26)28(35)17-16-27(34)30-18-19-31-29(36)23-10-6-3-7-11-23/h2-15,26H,16-20H2,1H3,(H,30,34)(H,31,36)
InChIKeyIYJWTBKWHQJJKT-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.70
Rot. Bonds10

About N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide

N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide (PubChem CID 24660002) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide
PubChem CID24660002
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC NameN-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCCNC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H30N4O4/c1-37-24-14-12-22(13-15-24)26-20-25(21-8-4-2-5-9-21)32-33(26)28(35)17-16-27(34)30-18-19-31-29(36)23-10-6-3-7-11-23/h2-15,26H,16-20H2,1H3,(H,30,34)(H,31,36)
InChIKeyIYJWTBKWHQJJKT-UHFFFAOYSA-N
XLogP3.70
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide
CID 25413145
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxobutanamide
CID 16580099
4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-N-(1-pyridin-2-ylethyl)butanamide
CID 24645493
4-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039093
1-(2,3-dihydroindol-1-yl)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]butane-1,4-dione
CID 41183125
1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819835
[(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 8980297
N-(1-cyclopropylethyl)-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-methyl-4-oxobutanamide
CID 24688328
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405593
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide (CID 24660002) is N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCCNC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide?
The InChIKey is IYJWTBKWHQJJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-37-24-14-12-22(13-15-24)26-20-25(21-8-4-2-5-9-21)32-33(26)28(35)17-16-27(34)30-18-19-31-29(36)23-10-6-3-7-11-23/h2-15,26H,16-20H2,1H3,(H,30,34)(H,31,36).
What are the key properties of N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide?
N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide has a molecular weight of 498.58 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide is sourced from PubChem (CID 24660002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).