N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide

C28H29N3O4 — CID 25413145

IUPACN-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide
SMILESCOc1ccc(CNC(=O)CCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29N3O4/c1-34-23-12-8-20(9-13-23)19-29-27(32)16-17-28(33)31-26(22-10-14-24(35-2)15-11-22)18-25(30-31)21-6-4-3-5-7-21/h3-15,26H,16-19H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyWDZGAOYGGXNXST-SANMLTNESA-N
MW471.56 g/mol
LogP4.48
Rot. Bonds9

About N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide

N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide (PubChem CID 25413145) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide
PubChem CID25413145
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide
SMILESCOc1ccc(CNC(=O)CCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29N3O4/c1-34-23-12-8-20(9-13-23)19-29-27(32)16-17-28(33)31-26(22-10-14-24(35-2)15-11-22)18-25(30-31)21-6-4-3-5-7-21/h3-15,26H,16-19H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyWDZGAOYGGXNXST-SANMLTNESA-N
XLogP4.48
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide
CID 24660002
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
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
4-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039093
[(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-(benzenesulfonyl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112779771
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide (CID 25413145) is N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide is COc1ccc(CNC(=O)CCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide?
The InChIKey is WDZGAOYGGXNXST-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N3O4/c1-34-23-12-8-20(9-13-23)19-29-27(32)16-17-28(33)31-26(22-10-14-24(35-2)15-11-22)18-25(30-31)21-6-4-3-5-7-21/h3-15,26H,16-19H2,1-2H3,(H,29,32)/t26-/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide?
N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide has a molecular weight of 471.56 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 25413145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).