ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate

C26H28FN3O5 — CID 4567254

IUPACethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(OC)cc3OC)nn2-c2ccc(F)cc2)C1
InChIInChI=1S/C26H28FN3O5/c1-4-35-26(32)17-6-5-13-29(16-17)25(31)23-15-22(21-12-11-20(33-2)14-24(21)34-3)28-30(23)19-9-7-18(27)8-10-19/h7-12,14-15,17H,4-6,13,16H2,1-3H3
InChIKeyHKKZJYHRGVISCP-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.11
Rot. Bonds7

About ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate

ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 4567254) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
PubChem CID4567254
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Nameethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(OC)cc3OC)nn2-c2ccc(F)cc2)C1
InChIInChI=1S/C26H28FN3O5/c1-4-35-26(32)17-6-5-13-29(16-17)25(31)23-15-22(21-12-11-20(33-2)14-24(21)34-3)28-30(23)19-9-7-18(27)8-10-19/h7-12,14-15,17H,4-6,13,16H2,1-3H3
InChIKeyHKKZJYHRGVISCP-UHFFFAOYSA-N
XLogP4.11
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (CID 4567254) is ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(OC)cc3OC)nn2-c2ccc(F)cc2)C1.
What is the InChIKey of ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is HKKZJYHRGVISCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-4-35-26(32)17-6-5-13-29(16-17)25(31)23-15-22(21-12-11-20(33-2)14-24(21)34-3)28-30(23)19-9-7-18(27)8-10-19/h7-12,14-15,17H,4-6,13,16H2,1-3H3.
What are the key properties of ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 481.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 4567254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).