ethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate

C22H22FN3O3S — CID 42761847

IUPACethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3cccs3)nn2-c2ccc(F)cc2)C1
InChIInChI=1S/C22H22FN3O3S/c1-2-29-22(28)15-5-3-11-25(14-15)21(27)19-13-18(20-6-4-12-30-20)24-26(19)17-9-7-16(23)8-10-17/h4,6-10,12-13,15H,2-3,5,11,14H2,1H3
InChIKeyOQCPHGVUSVSXAX-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.16
Rot. Bonds5

About ethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 42761847) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate
PubChem CID42761847
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Nameethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3cccs3)nn2-c2ccc(F)cc2)C1
InChIInChI=1S/C22H22FN3O3S/c1-2-29-22(28)15-5-3-11-25(14-15)21(27)19-13-18(20-6-4-12-30-20)24-26(19)17-9-7-16(23)8-10-17/h4,6-10,12-13,15H,2-3,5,11,14H2,1H3
InChIKeyOQCPHGVUSVSXAX-UHFFFAOYSA-N
XLogP4.16
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate (CID 42761847) is ethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3cccs3)nn2-c2ccc(F)cc2)C1.
What is the InChIKey of ethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is OQCPHGVUSVSXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-2-29-22(28)15-5-3-11-25(14-15)21(27)19-13-18(20-6-4-12-30-20)24-26(19)17-9-7-16(23)8-10-17/h4,6-10,12-13,15H,2-3,5,11,14H2,1H3.
What are the key properties of ethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42761847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).