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

C23H25N3O3S — CID 42761799

IUPACethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3cccs3)nn2-c2ccc(C)cc2)C1
InChIInChI=1S/C23H25N3O3S/c1-3-29-23(28)17-6-4-12-25(15-17)22(27)20-14-19(21-7-5-13-30-21)24-26(20)18-10-8-16(2)9-11-18/h5,7-11,13-14,17H,3-4,6,12,15H2,1-2H3
InChIKeyKLHDXFYDIAMITE-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.32
Rot. Bonds5

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

ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 42761799) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate
PubChem CID42761799
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Nameethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3cccs3)nn2-c2ccc(C)cc2)C1
InChIInChI=1S/C23H25N3O3S/c1-3-29-23(28)17-6-4-12-25(15-17)22(27)20-14-19(21-7-5-13-30-21)24-26(20)18-10-8-16(2)9-11-18/h5,7-11,13-14,17H,3-4,6,12,15H2,1-2H3
InChIKeyKLHDXFYDIAMITE-UHFFFAOYSA-N
XLogP4.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[1-(4-chlorophenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42754580
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42759372
[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42761837
[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42761815
ethyl 1-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)piperidine-4-carboxylate
CID 42762142
ethyl 1-[1-(2,4-dimethylphenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758316
ethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3371718
[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 812780
ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4664739
ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate
CID 8555696
ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4016837
ethyl 1-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3947040

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate (CID 42761799) is ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3cccs3)nn2-c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is KLHDXFYDIAMITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-3-29-23(28)17-6-4-12-25(15-17)22(27)20-14-19(21-7-5-13-30-21)24-26(20)18-10-8-16(2)9-11-18/h5,7-11,13-14,17H,3-4,6,12,15H2,1-2H3.
What are the key properties of ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 4.32, 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-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42761799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).