1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one

C25H22N4O3S — CID 4638657

IUPAC1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C25H22N4O3S/c30-23(27-12-14-28(15-13-27)25(31)21-8-4-16-32-21)11-10-19-18-29(20-6-2-1-3-7-20)26-24(19)22-9-5-17-33-22/h1-11,16-18H,12-15H2
InChIKeyQRQAYKSBPNIJRJ-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.19
Rot. Bonds5

About 1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one

1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 4638657) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID4638657
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C25H22N4O3S/c30-23(27-12-14-28(15-13-27)25(31)21-8-4-16-32-21)11-10-19-18-29(20-6-2-1-3-7-20)26-24(19)22-9-5-17-33-22/h1-11,16-18H,12-15H2
InChIKeyQRQAYKSBPNIJRJ-UHFFFAOYSA-N
XLogP4.19
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.19
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-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
CID 1285189
ethyl 1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 3313271
(E)-N-(furan-2-ylmethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2406222
(Z)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2176598
(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
N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide
CID 55813198
N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 4022012
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 46798575
(E)-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 55642608
azetidin-1-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 7677674
N-(2-morpholin-4-ylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide;hydrochloride
CID 73242598

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 4638657) is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is QRQAYKSBPNIJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c30-23(27-12-14-28(15-13-27)25(31)21-8-4-16-32-21)11-10-19-18-29(20-6-2-1-3-7-20)26-24(19)22-9-5-17-33-22/h1-11,16-18H,12-15H2.
What are the key properties of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one?
1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 458.54 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 4638657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).