ethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate

C20H27N3O3S — CID 46096695

IUPACethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(C2CCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C20H27N3O3S/c1-5-26-19(25)15-13-17(20(2,3)4)23(21-15)14-8-10-22(11-9-14)18(24)16-7-6-12-27-16/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyGEJUSRBJPSCGEP-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.90
Rot. Bonds4

About ethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate

ethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate (PubChem CID 46096695) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate
PubChem CID46096695
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Nameethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(C2CCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C20H27N3O3S/c1-5-26-19(25)15-13-17(20(2,3)4)23(21-15)14-8-10-22(11-9-14)18(24)16-7-6-12-27-16/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyGEJUSRBJPSCGEP-UHFFFAOYSA-N
XLogP3.90
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate (CID 46096695) is ethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C(C)(C)C)n(C2CCN(C(=O)c3cccs3)CC2)n1.
What is the InChIKey of ethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate?
The InChIKey is GEJUSRBJPSCGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-5-26-19(25)15-13-17(20(2,3)4)23(21-15)14-8-10-22(11-9-14)18(24)16-7-6-12-27-16/h6-7,12-14H,5,8-11H2,1-4H3.
What are the key properties of ethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate?
ethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 46096695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).