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

C24H28ClN3O3S — CID 46096692

IUPACethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(C2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)n1
InChIInChI=1S/C24H28ClN3O3S/c1-5-31-23(30)17-14-19(24(2,3)4)28(26-17)15-10-12-27(13-11-15)22(29)21-20(25)16-8-6-7-9-18(16)32-21/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyGQCZXCOYXUZIHM-UHFFFAOYSA-N
MW474.03 g/mol
LogP5.70
Rot. Bonds4

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

ethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate (PubChem CID 46096692) has the molecular formula C24H28ClN3O3S and a molecular weight of 474.03 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate
PubChem CID46096692
Molecular FormulaC24H28ClN3O3S
Molecular Weight474.03 g/mol
Exact Mass473.15
IUPAC Nameethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(C2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)n1
InChIInChI=1S/C24H28ClN3O3S/c1-5-31-23(30)17-14-19(24(2,3)4)28(26-17)15-10-12-27(13-11-15)22(29)21-20(25)16-8-6-7-9-18(16)32-21/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyGQCZXCOYXUZIHM-UHFFFAOYSA-N
XLogP5.70
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.03
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate
CID 46096694
ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate
CID 46097768
ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 833664
ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate
CID 83282464
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
CID 2326599
[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone
CID 41309789
(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297279
ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
ethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate
CID 166507375
ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate
CID 42936046

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate (CID 46096692) is ethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C(C)(C)C)n(C2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)n1.
What is the InChIKey of ethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate?
The InChIKey is GQCZXCOYXUZIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3S/c1-5-31-23(30)17-14-19(24(2,3)4)28(26-17)15-10-12-27(13-11-15)22(29)21-20(25)16-8-6-7-9-18(16)32-21/h6-9,14-15H,5,10-13H2,1-4H3.
What are the key properties of ethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate?
ethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate has a molecular weight of 474.03 g/mol, XLogP of 5.70, 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-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 46096692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).