methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate

C22H21N3O4 — CID 97426489

IUPACmethyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
SMILESCOC(=O)C[C@H](c1ccc(C#N)cc1)c1c(Cc2ccc(OC)cc2)[nH][nH]c1=O
InChIInChI=1S/C22H21N3O4/c1-28-17-9-5-14(6-10-17)11-19-21(22(27)25-24-19)18(12-20(26)29-2)16-7-3-15(13-23)4-8-16/h3-10,18H,11-12H2,1-2H3,(H2,24,25,27)/t18-/m1/s1
InChIKeySISLZOVRNGBRNC-GOSISDBHSA-N
MW391.43 g/mol
LogP2.87
Rot. Bonds7

About methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate

methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate (PubChem CID 97426489) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
PubChem CID97426489
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namemethyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
SMILESCOC(=O)C[C@H](c1ccc(C#N)cc1)c1c(Cc2ccc(OC)cc2)[nH][nH]c1=O
InChIInChI=1S/C22H21N3O4/c1-28-17-9-5-14(6-10-17)11-19-21(22(27)25-24-19)18(12-20(26)29-2)16-7-3-15(13-23)4-8-16/h3-10,18H,11-12H2,1-2H3,(H2,24,25,27)/t18-/m1/s1
InChIKeySISLZOVRNGBRNC-GOSISDBHSA-N
XLogP2.87
TPSA107.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
CID 97423729
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 97425650
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425425
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97425442
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate
CID 97426262
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
CID 97425255
3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(4-methoxyphenyl)propanamide
CID 102564424
4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid
CID 97488354
methyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(3,4-dimethoxyphenyl)propanoate
CID 97488968
(3S)-3-(furan-2-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanamide
CID 125123660
(3S)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)propanamide
CID 125124290
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
CID 97424067

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?
The IUPAC name of methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate (CID 97426489) is methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate.
What is the SMILES notation for methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?
The canonical SMILES for methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate is COC(=O)C[C@H](c1ccc(C#N)cc1)c1c(Cc2ccc(OC)cc2)[nH][nH]c1=O.
What is the InChIKey of methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?
The InChIKey is SISLZOVRNGBRNC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-28-17-9-5-14(6-10-17)11-19-21(22(27)25-24-19)18(12-20(26)29-2)16-7-3-15(13-23)4-8-16/h3-10,18H,11-12H2,1-2H3,(H2,24,25,27)/t18-/m1/s1.
What are the key properties of methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate?
methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate has a molecular weight of 391.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate is sourced from PubChem (CID 97426489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).