ethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate

C24H25F3N4O3 — CID 42480625

IUPACethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccn2)c1CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H25F3N4O3/c1-2-34-22(32)19-15-29-31(21-8-3-4-11-28-21)20(19)16-30-12-9-23(33,10-13-30)17-6-5-7-18(14-17)24(25,26)27/h3-8,11,14-15,33H,2,9-10,12-13,16H2,1H3
InChIKeyVXBWCRXVBVFZCV-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.95
Rot. Bonds6

About ethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate

ethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 42480625) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is ethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID42480625
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Nameethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccn2)c1CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H25F3N4O3/c1-2-34-22(32)19-15-29-31(21-8-3-4-11-28-21)20(19)16-30-12-9-23(33,10-13-30)17-6-5-7-18(14-17)24(25,26)27/h3-8,11,14-15,33H,2,9-10,12-13,16H2,1H3
InChIKeyVXBWCRXVBVFZCV-UHFFFAOYSA-N
XLogP3.95
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate (CID 42480625) is ethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccn2)c1CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is VXBWCRXVBVFZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3/c1-2-34-22(32)19-15-29-31(21-8-3-4-11-28-21)20(19)16-30-12-9-23(33,10-13-30)17-6-5-7-18(14-17)24(25,26)27/h3-8,11,14-15,33H,2,9-10,12-13,16H2,1H3.
What are the key properties of ethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
ethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 474.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 42480625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).