methyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate

C13H13FN2O4 — CID 171865441

IUPACmethyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cn[nH]c1-c1cccc(F)c1
InChIInChI=1S/C13H13FN2O4/c1-20-13(19)12(18)11(17)9-6-15-16-10(9)7-3-2-4-8(14)5-7/h2-6,11-12,17-18H,1H3,(H,15,16)
InChIKeyNNUGQCVWSUUEIC-UHFFFAOYSA-N
MW280.26 g/mol
LogP0.78
Rot. Bonds4

About methyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate

methyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate (PubChem CID 171865441) has the molecular formula C13H13FN2O4 and a molecular weight of 280.26 g/mol. Its IUPAC name is methyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate
PubChem CID171865441
Molecular FormulaC13H13FN2O4
Molecular Weight280.26 g/mol
Exact Mass280.09
IUPAC Namemethyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cn[nH]c1-c1cccc(F)c1
InChIInChI=1S/C13H13FN2O4/c1-20-13(19)12(18)11(17)9-6-15-16-10(9)7-3-2-4-8(14)5-7/h2-6,11-12,17-18H,1H3,(H,15,16)
InChIKeyNNUGQCVWSUUEIC-UHFFFAOYSA-N
XLogP0.78
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate (CID 171865441) is methyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cn[nH]c1-c1cccc(F)c1.
What is the InChIKey of methyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate?
The InChIKey is NNUGQCVWSUUEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c1-20-13(19)12(18)11(17)9-6-15-16-10(9)7-3-2-4-8(14)5-7/h2-6,11-12,17-18H,1H3,(H,15,16).
What are the key properties of methyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate?
methyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate has a molecular weight of 280.26 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171865441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).