methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

C16H19N3O5 — CID 97264844

IUPACmethyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(OCC(N)=O)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H19N3O5/c1-9-15(16(22)19-18-9)12(7-14(21)23-2)10-3-5-11(6-4-10)24-8-13(17)20/h3-6,12H,7-8H2,1-2H3,(H2,17,20)(H2,18,19,22)/t12-/m1/s1
InChIKeyIKJLDEQFTTZOSD-GFCCVEGCSA-N
MW333.34 g/mol
LogP0.57
Rot. Bonds7

About methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (PubChem CID 97264844) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
PubChem CID97264844
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namemethyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(OCC(N)=O)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H19N3O5/c1-9-15(16(22)19-18-9)12(7-14(21)23-2)10-3-5-11(6-4-10)24-8-13(17)20/h3-6,12H,7-8H2,1-2H3,(H2,17,20)(H2,18,19,22)/t12-/m1/s1
InChIKeyIKJLDEQFTTZOSD-GFCCVEGCSA-N
XLogP0.57
TPSA127.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96558771
4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid
CID 71702707
methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate
CID 97264388
methyl 3-(3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 71704699
methyl (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557163
methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
CID 96558332
methyl (3S)-3-(3-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557762
methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 71755243
methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96556711
methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
CID 96557677
methyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 97265716
methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
CID 97426489

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The IUPAC name of methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (CID 97264844) is methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The canonical SMILES for methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is COC(=O)C[C@H](c1ccc(OCC(N)=O)cc1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The InChIKey is IKJLDEQFTTZOSD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-9-15(16(22)19-18-9)12(7-14(21)23-2)10-3-5-11(6-4-10)24-8-13(17)20/h3-6,12H,7-8H2,1-2H3,(H2,17,20)(H2,18,19,22)/t12-/m1/s1.
What are the key properties of methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate has a molecular weight of 333.34 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is sourced from PubChem (CID 97264844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).