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

C23H24ClN3O3S — CID 46096694

IUPACethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)n(C2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)n1
InChIInChI=1S/C23H24ClN3O3S/c1-2-30-23(29)17-13-18(14-7-8-14)27(25-17)15-9-11-26(12-10-15)22(28)21-20(24)16-5-3-4-6-19(16)31-21/h3-6,13-15H,2,7-12H2,1H3
InChIKeyPDTZIHKXDFYWNL-UHFFFAOYSA-N
MW457.98 g/mol
LogP5.28
Rot. Bonds5

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

ethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate (PubChem CID 46096694) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is ethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate
PubChem CID46096694
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Nameethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)n(C2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)n1
InChIInChI=1S/C23H24ClN3O3S/c1-2-30-23(29)17-13-18(14-7-8-14)27(25-17)15-9-11-26(12-10-15)22(28)21-20(24)16-5-3-4-6-19(16)31-21/h3-6,13-15H,2,7-12H2,1H3
InChIKeyPDTZIHKXDFYWNL-UHFFFAOYSA-N
XLogP5.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate
CID 46096692
ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 833664
[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
ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate
CID 46097768
ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate
CID 83282464
(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 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate
CID 42936046
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate (CID 46096694) is ethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate is CCOC(=O)c1cc(C2CC2)n(C2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)n1.
What is the InChIKey of ethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate?
The InChIKey is PDTZIHKXDFYWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-2-30-23(29)17-13-18(14-7-8-14)27(25-17)15-9-11-26(12-10-15)22(28)21-20(24)16-5-3-4-6-19(16)31-21/h3-6,13-15H,2,7-12H2,1H3.
What are the key properties of ethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate?
ethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate has a molecular weight of 457.98 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate is sourced from PubChem (CID 46096694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).