4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid

C15H12N2O4S — CID 936646

IUPAC4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1N=C(c2ccco2)C[C@H]1c1cccs1
InChIInChI=1S/C15H12N2O4S/c18-14(5-6-15(19)20)17-11(13-4-2-8-22-13)9-10(16-17)12-3-1-7-21-12/h1-8,11H,9H2,(H,19,20)/t11-/m0/s1
InChIKeyKITOTVNYLXMYEF-NSHDSACASA-N
MW316.34 g/mol
LogP2.66
Rot. Bonds4

About 4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid

4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid (PubChem CID 936646) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
PubChem CID936646
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1N=C(c2ccco2)C[C@H]1c1cccs1
InChIInChI=1S/C15H12N2O4S/c18-14(5-6-15(19)20)17-11(13-4-2-8-22-13)9-10(16-17)12-3-1-7-21-12/h1-8,11H,9H2,(H,19,20)/t11-/m0/s1
InChIKeyKITOTVNYLXMYEF-NSHDSACASA-N
XLogP2.66
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4961662
2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 119032207
2-(4-chlorophenyl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 46805616
(3R)-5-(furan-2-yl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 846221
(Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 98162708
2-[benzyl(propan-2-yl)amino]-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 46677516
1-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 55546608
1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41170244
2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 39907865
2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 43036047
(2S)-1-[2-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-methyl-2-phenylimidazolidin-4-one
CID 99792192
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 55355802

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid (CID 936646) is 4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N1N=C(c2ccco2)C[C@H]1c1cccs1.
What is the InChIKey of 4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The InChIKey is KITOTVNYLXMYEF-NSHDSACASA-N. The full InChI is InChI=1S/C15H12N2O4S/c18-14(5-6-15(19)20)17-11(13-4-2-8-22-13)9-10(16-17)12-3-1-7-21-12/h1-8,11H,9H2,(H,19,20)/t11-/m0/s1.
What are the key properties of 4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid has a molecular weight of 316.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 936646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).