ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C20H22F3N3O4 — CID 112822244

IUPACethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N3CCCC(CO)C3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H22F3N3O4/c1-2-30-19(29)16-10-24-26(17(16)20(21,22)23)15-7-5-14(6-8-15)18(28)25-9-3-4-13(11-25)12-27/h5-8,10,13,27H,2-4,9,11-12H2,1H3
InChIKeyZPXPUJHWUYLRMN-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.91
Rot. Bonds5

About ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 112822244) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID112822244
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Nameethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N3CCCC(CO)C3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H22F3N3O4/c1-2-30-19(29)16-10-24-26(17(16)20(21,22)23)15-7-5-14(6-8-15)18(28)25-9-3-4-13(11-25)12-27/h5-8,10,13,27H,2-4,9,11-12H2,1H3
InChIKeyZPXPUJHWUYLRMN-UHFFFAOYSA-N
XLogP2.91
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55651027
ethyl 1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 71684785
(3-aminopiperidin-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119380884
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55651003
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886741
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
[3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119492597
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
(3-ethylpiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55654686
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
1-[4-[(3R)-3-ethoxypiperidine-1-carbonyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 124683333

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 112822244) is ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCCC(CO)C3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is ZPXPUJHWUYLRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-2-30-19(29)16-10-24-26(17(16)20(21,22)23)15-7-5-14(6-8-15)18(28)25-9-3-4-13(11-25)12-27/h5-8,10,13,27H,2-4,9,11-12H2,1H3.
What are the key properties of ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 425.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 112822244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).