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

C20H22F3N3O3 — CID 42818234

IUPACethyl 1-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(-c3cccc(C)c3)c2C(F)(F)F)C1
InChIInChI=1S/C20H22F3N3O3/c1-3-29-19(28)14-7-5-9-25(12-14)18(27)16-11-24-26(17(16)20(21,22)23)15-8-4-6-13(2)10-15/h4,6,8,10-11,14H,3,5,7,9,12H2,1-2H3
InChIKeyBOVGDSUMQSVGBG-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.61
Rot. Bonds4

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

ethyl 1-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 42818234) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is ethyl 1-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID42818234
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Nameethyl 1-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(-c3cccc(C)c3)c2C(F)(F)F)C1
InChIInChI=1S/C20H22F3N3O3/c1-3-29-19(28)14-7-5-9-25(12-14)18(27)16-11-24-26(17(16)20(21,22)23)15-8-4-6-13(2)10-15/h4,6,8,10-11,14H,3,5,7,9,12H2,1-2H3
InChIKeyBOVGDSUMQSVGBG-UHFFFAOYSA-N
XLogP3.61
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate (CID 42818234) is ethyl 1-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cnn(-c3cccc(C)c3)c2C(F)(F)F)C1.
What is the InChIKey of ethyl 1-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is BOVGDSUMQSVGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-3-29-19(28)14-7-5-9-25(12-14)18(27)16-11-24-26(17(16)20(21,22)23)15-8-4-6-13(2)10-15/h4,6,8,10-11,14H,3,5,7,9,12H2,1-2H3.
What are the key properties of ethyl 1-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 409.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42818234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).