methyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate

C13H18F3N3O4 — CID 163276721

IUPACmethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(N2CCOC[C@H]2C)nn1CC(O)C(F)(F)F
InChIInChI=1S/C13H18F3N3O4/c1-8-7-23-4-3-18(8)11-5-9(12(21)22-2)19(17-11)6-10(20)13(14,15)16/h5,8,10,20H,3-4,6-7H2,1-2H3/t8-,10?/m1/s1
InChIKeyUQURLWHFKXQNHG-HNHGDDPOSA-N
MW337.30 g/mol
LogP0.82
Rot. Bonds4

About methyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate

methyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate (PubChem CID 163276721) has the molecular formula C13H18F3N3O4 and a molecular weight of 337.30 g/mol. Its IUPAC name is methyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate
PubChem CID163276721
Molecular FormulaC13H18F3N3O4
Molecular Weight337.30 g/mol
Exact Mass337.12
IUPAC Namemethyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(N2CCOC[C@H]2C)nn1CC(O)C(F)(F)F
InChIInChI=1S/C13H18F3N3O4/c1-8-7-23-4-3-18(8)11-5-9(12(21)22-2)19(17-11)6-10(20)13(14,15)16/h5,8,10,20H,3-4,6-7H2,1-2H3/t8-,10?/m1/s1
InChIKeyUQURLWHFKXQNHG-HNHGDDPOSA-N
XLogP0.82
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate (CID 163276721) is methyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate is COC(=O)c1cc(N2CCOC[C@H]2C)nn1CC(O)C(F)(F)F.
What is the InChIKey of methyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate?
The InChIKey is UQURLWHFKXQNHG-HNHGDDPOSA-N. The full InChI is InChI=1S/C13H18F3N3O4/c1-8-7-23-4-3-18(8)11-5-9(12(21)22-2)19(17-11)6-10(20)13(14,15)16/h5,8,10,20H,3-4,6-7H2,1-2H3/t8-,10?/m1/s1.
What are the key properties of methyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate?
methyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate has a molecular weight of 337.30 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate is sourced from PubChem (CID 163276721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).