ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate

C24H26N4O3S — CID 46798575

IUPACethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccs2)CC1
InChIInChI=1S/C24H26N4O3S/c1-2-31-24(30)27-14-12-26(13-15-27)22(29)11-10-20-18-28(17-19-7-4-3-5-8-19)25-23(20)21-9-6-16-32-21/h3-11,16,18H,2,12-15,17H2,1H3/b11-10+
InChIKeyKOBKFEPBPBELLA-ZHACJKMWSA-N
MW450.56 g/mol
LogP3.97
Rot. Bonds6

About ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate

ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 46798575) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
PubChem CID46798575
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Nameethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccs2)CC1
InChIInChI=1S/C24H26N4O3S/c1-2-31-24(30)27-14-12-26(13-15-27)22(29)11-10-20-18-28(17-19-7-4-3-5-8-19)25-23(20)21-9-6-16-32-21/h3-11,16,18H,2,12-15,17H2,1H3/b11-10+
InChIKeyKOBKFEPBPBELLA-ZHACJKMWSA-N
XLogP3.97
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 55972978
ethyl 4-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate
CID 42351367
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7186623
ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 3313271
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 42983867
(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 9336405
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 46606686
4-[3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687244
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854297
(E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 17460729
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26683303

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate (CID 46798575) is ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccs2)CC1.
What is the InChIKey of ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is KOBKFEPBPBELLA-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-2-31-24(30)27-14-12-26(13-15-27)22(29)11-10-20-18-28(17-19-7-4-3-5-8-19)25-23(20)21-9-6-16-32-21/h3-11,16,18H,2,12-15,17H2,1H3/b11-10+.
What are the key properties of ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate?
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46798575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).