(4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate

C21H21N3O3S — CID 55556702

IUPAC(4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
SMILESO=C(OCc1ccc(-n2cccn2)cc1)C1CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C21H21N3O3S/c25-20(19-5-2-13-28-19)23-11-1-4-17(14-23)21(26)27-15-16-6-8-18(9-7-16)24-12-3-10-22-24/h2-3,5-10,12-13,17H,1,4,11,14-15H2
InChIKeyDQDYEJMJNRUXKW-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.53
Rot. Bonds5

About (4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate

(4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate (PubChem CID 55556702) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
PubChem CID55556702
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
SMILESO=C(OCc1ccc(-n2cccn2)cc1)C1CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C21H21N3O3S/c25-20(19-5-2-13-28-19)23-11-1-4-17(14-23)21(26)27-15-16-6-8-18(9-7-16)24-12-3-10-22-24/h2-3,5-10,12-13,17H,1,4,11,14-15H2
InChIKeyDQDYEJMJNRUXKW-UHFFFAOYSA-N
XLogP3.53
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-pyrazol-1-ylphenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 16566087
[2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55556918
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55569253
(4-pyrazol-1-ylphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46514071
ethyl 1-[1-(thiophene-2-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
CID 90510988
(4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate
CID 60607313
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55555855
ethyl 1-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993732
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55555852
[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 134003228
ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994908

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate (CID 55556702) is (4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate is O=C(OCc1ccc(-n2cccn2)cc1)C1CCCN(C(=O)c2cccs2)C1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is DQDYEJMJNRUXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-20(19-5-2-13-28-19)23-11-1-4-17(14-23)21(26)27-15-16-6-8-18(9-7-16)24-12-3-10-22-24/h2-3,5-10,12-13,17H,1,4,11,14-15H2.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
(4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 55556702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).