methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate

C14H16N2O4 — CID 171896348

IUPACmethyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C14H16N2O4/c1-20-13(18)9-12(17)14(19)10-3-5-11(6-4-10)16-8-2-7-15-16/h2-8,12,14,17,19H,9H2,1H3
InChIKeyPDBWFYWRCSFUAC-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.83
Rot. Bonds5

About methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate

methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate (PubChem CID 171896348) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
PubChem CID171896348
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C14H16N2O4/c1-20-13(18)9-12(17)14(19)10-3-5-11(6-4-10)16-8-2-7-15-16/h2-8,12,14,17,19H,9H2,1H3
InChIKeyPDBWFYWRCSFUAC-UHFFFAOYSA-N
XLogP0.83
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171898140
3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol
CID 171860740
benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate
CID 171856680
potassium 2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate
CID 67388986
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-pyrazol-1-ylbenzamide
CID 110889458
4-amino-3-methoxy-N-[1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;hydrochloride
CID 120593675
methyl 4-(6-hydrazinyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895400
1-(4-pyrazol-1-ylphenyl)propan-1-amine
CID 103693301
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
3-ethoxy-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]propanamide
CID 95990109
3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 171896606
3-amino-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 120501837

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate (CID 171896348) is methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate is COC(=O)CC(O)C(O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate?
The InChIKey is PDBWFYWRCSFUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-20-13(18)9-12(17)14(19)10-3-5-11(6-4-10)16-8-2-7-15-16/h2-8,12,14,17,19H,9H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate?
methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate has a molecular weight of 276.29 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate is sourced from PubChem (CID 171896348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).