methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

C14H16N2O4 — CID 96558771

IUPACmethyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(O)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C14H16N2O4/c1-8-13(14(19)16-15-8)11(7-12(18)20-2)9-3-5-10(17)6-4-9/h3-6,11,17H,7H2,1-2H3,(H2,15,16,19)/t11-/m1/s1
InChIKeyDFBROEUHAXWOJT-LLVKDONJSA-N
MW276.29 g/mol
LogP1.41
Rot. Bonds4

About methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (PubChem CID 96558771) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
PubChem CID96558771
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(O)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C14H16N2O4/c1-8-13(14(19)16-15-8)11(7-12(18)20-2)9-3-5-10(17)6-4-9/h3-6,11,17H,7H2,1-2H3,(H2,15,16,19)/t11-/m1/s1
InChIKeyDFBROEUHAXWOJT-LLVKDONJSA-N
XLogP1.41
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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 (3S)-3-(3-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557762
methyl (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557163
methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 97264844
methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96556711
methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
CID 96558332
methyl 3-(3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 71704699
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 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 71755243
4-[(4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154664

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The IUPAC name of methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (CID 96558771) is methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The canonical SMILES for methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is COC(=O)C[C@H](c1ccc(O)cc1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The InChIKey is DFBROEUHAXWOJT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-8-13(14(19)16-15-8)11(7-12(18)20-2)9-3-5-10(17)6-4-9/h3-6,11,17H,7H2,1-2H3,(H2,15,16,19)/t11-/m1/s1.
What are the key properties of methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate has a molecular weight of 276.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is sourced from PubChem (CID 96558771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).