ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate

C15H18FN3O3 — CID 118062078

IUPACethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(F)c2)nn1C(CN)CO
InChIInChI=1S/C15H18FN3O3/c1-2-22-15(21)14-7-13(10-4-3-5-11(16)6-10)18-19(14)12(8-17)9-20/h3-7,12,20H,2,8-9,17H2,1H3
InChIKeyDMWRULQKBZPUOQ-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.36
Rot. Bonds6

About ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate

ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate (PubChem CID 118062078) has the molecular formula C15H18FN3O3 and a molecular weight of 307.33 g/mol. Its IUPAC name is ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate
PubChem CID118062078
Molecular FormulaC15H18FN3O3
Molecular Weight307.33 g/mol
Exact Mass307.13
IUPAC Nameethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(F)c2)nn1C(CN)CO
InChIInChI=1S/C15H18FN3O3/c1-2-22-15(21)14-7-13(10-4-3-5-11(16)6-10)18-19(14)12(8-17)9-20/h3-7,12,20H,2,8-9,17H2,1H3
InChIKeyDMWRULQKBZPUOQ-UHFFFAOYSA-N
XLogP1.36
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate (CID 118062078) is ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cccc(F)c2)nn1C(CN)CO.
What is the InChIKey of ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate?
The InChIKey is DMWRULQKBZPUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3/c1-2-22-15(21)14-7-13(10-4-3-5-11(16)6-10)18-19(14)12(8-17)9-20/h3-7,12,20H,2,8-9,17H2,1H3.
What are the key properties of ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate?
ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate has a molecular weight of 307.33 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 118062078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).