[(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

C23H23N3O4 — CID 8980297

IUPAC[(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)O[C@@H](C)C#N)cc1
InChIInChI=1S/C23H23N3O4/c1-16(15-24)30-23(28)13-12-22(27)26-21(18-8-10-19(29-2)11-9-18)14-20(25-26)17-6-4-3-5-7-17/h3-11,16,21H,12-14H2,1-2H3/t16-,21-/m0/s1
InChIKeyPPMABAOVZNSCPA-KKSFZXQISA-N
MW405.45 g/mol
LogP3.61
Rot. Bonds7

About [(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

[(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (PubChem CID 8980297) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
PubChem CID8980297
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)O[C@@H](C)C#N)cc1
InChIInChI=1S/C23H23N3O4/c1-16(15-24)30-23(28)13-12-22(27)26-21(18-8-10-19(29-2)11-9-18)14-20(25-26)17-6-4-3-5-7-17/h3-11,16,21H,12-14H2,1-2H3/t16-,21-/m0/s1
InChIKeyPPMABAOVZNSCPA-KKSFZXQISA-N
XLogP3.61
TPSA91.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
N-(1-cyclopropylethyl)-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-methyl-4-oxobutanamide
CID 24688328
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide
CID 25413145
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 8898611
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 55312913
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
N-[2-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]amino]ethyl]benzamide
CID 24660002

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The IUPAC name of [(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (CID 8980297) is [(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)O[C@@H](C)C#N)cc1.
What is the InChIKey of [(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The InChIKey is PPMABAOVZNSCPA-KKSFZXQISA-N. The full InChI is InChI=1S/C23H23N3O4/c1-16(15-24)30-23(28)13-12-22(27)26-21(18-8-10-19(29-2)11-9-18)14-20(25-26)17-6-4-3-5-7-17/h3-11,16,21H,12-14H2,1-2H3/t16-,21-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
[(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate has a molecular weight of 405.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 8980297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).