Ethyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate

C21H23ClN4O3S — CID 5307493

IUPACethyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1
InChIInChI=1S/C21H23ClN4O3S/c1-3-29-21(28)26-10-8-15(9-11-26)23-19(27)17-12-16-18(24-25(2)20(16)30-17)13-4-6-14(22)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3,(H,23,27)
InChIKeyBOYLLMVGTLPOBD-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.31
Rot. Bonds4

About Ethyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate

Ethyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 5307493) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is ethyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound NameEthyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
PubChem CID5307493
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Nameethyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1
InChIInChI=1S/C21H23ClN4O3S/c1-3-29-21(28)26-10-8-15(9-11-26)23-19(27)17-12-16-18(24-25(2)20(16)30-17)13-4-6-14(22)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3,(H,23,27)
InChIKeyBOYLLMVGTLPOBD-UHFFFAOYSA-N
XLogP4.31
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of Ethyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate (CID 5307493) is ethyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for Ethyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for Ethyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1.
What is the InChIKey of Ethyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is BOYLLMVGTLPOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-3-29-21(28)26-10-8-15(9-11-26)23-19(27)17-12-16-18(24-25(2)20(16)30-17)13-4-6-14(22)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3,(H,23,27).
What are the key properties of Ethyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate?
Ethyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 446.96 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 5307493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).