[3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate

C21H20F3N3O3 — CID 86602112

IUPAC[3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate
SMILESCc1cn[nH]c1CC(C(=O)OCc1cccc(C(F)(F)F)c1)C(O)c1cccnc1
InChIInChI=1S/C21H20F3N3O3/c1-13-10-26-27-18(13)9-17(19(28)15-5-3-7-25-11-15)20(29)30-12-14-4-2-6-16(8-14)21(22,23)24/h2-8,10-11,17,19,28H,9,12H2,1H3,(H,26,27)
InChIKeyUPVRUWBCRKHXHJ-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.77
Rot. Bonds7

About [3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate

[3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate (PubChem CID 86602112) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate
PubChem CID86602112
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate
SMILESCc1cn[nH]c1CC(C(=O)OCc1cccc(C(F)(F)F)c1)C(O)c1cccnc1
InChIInChI=1S/C21H20F3N3O3/c1-13-10-26-27-18(13)9-17(19(28)15-5-3-7-25-11-15)20(29)30-12-14-4-2-6-16(8-14)21(22,23)24/h2-8,10-11,17,19,28H,9,12H2,1H3,(H,26,27)
InChIKeyUPVRUWBCRKHXHJ-UHFFFAOYSA-N
XLogP3.77
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate (CID 86602112) is [3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate is Cc1cn[nH]c1CC(C(=O)OCc1cccc(C(F)(F)F)c1)C(O)c1cccnc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate?
The InChIKey is UPVRUWBCRKHXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-13-10-26-27-18(13)9-17(19(28)15-5-3-7-25-11-15)20(29)30-12-14-4-2-6-16(8-14)21(22,23)24/h2-8,10-11,17,19,28H,9,12H2,1H3,(H,26,27).
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate?
[3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate has a molecular weight of 419.40 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 3-hydroxy-2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 86602112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).