ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate

C24H25N3O3S — CID 3313271

IUPACethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccs2)CC1
InChIInChI=1S/C24H25N3O3S/c1-2-30-24(29)18-12-14-26(15-13-18)22(28)11-10-19-17-27(20-7-4-3-5-8-20)25-23(19)21-9-6-16-31-21/h3-11,16-18H,2,12-15H2,1H3
InChIKeyZFSKVCWQFLLXKL-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.42
Rot. Bonds6

About ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 3313271) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID3313271
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Nameethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccs2)CC1
InChIInChI=1S/C24H25N3O3S/c1-2-30-24(29)18-12-14-26(15-13-18)22(28)11-10-19-17-27(20-7-4-3-5-8-20)25-23(19)21-9-6-16-31-21/h3-11,16-18H,2,12-15H2,1H3
InChIKeyZFSKVCWQFLLXKL-UHFFFAOYSA-N
XLogP4.42
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 9336405
N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide
CID 55813198
1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 4638657
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 46798575
[2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3545532
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2085670
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 41144188
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 9491304
ethyl 1-[2-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]piperidine-4-carboxylate
CID 5128968
(2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3948692
ethyl 1-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)piperidine-4-carboxylate
CID 42762142
pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 41479337

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate (CID 3313271) is ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccs2)CC1.
What is the InChIKey of ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is ZFSKVCWQFLLXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-2-30-24(29)18-12-14-26(15-13-18)22(28)11-10-19-17-27(20-7-4-3-5-8-20)25-23(19)21-9-6-16-31-21/h3-11,16-18H,2,12-15H2,1H3.
What are the key properties of ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 3313271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).