4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid

C17H14N2O4 — CID 7011236

IUPAC4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1NC(c2ccccc2)=C[C@H]1c1ccco1
InChIInChI=1S/C17H14N2O4/c20-16(8-9-17(21)22)19-14(15-7-4-10-23-15)11-13(18-19)12-5-2-1-3-6-12/h1-11,14,18H,(H,21,22)/t14-/m0/s1
InChIKeyIESGUBZMFAMCRR-AWEZNQCLSA-N
MW310.31 g/mol
LogP2.35
Rot. Bonds4

About 4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid

4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid (PubChem CID 7011236) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
PubChem CID7011236
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1NC(c2ccccc2)=C[C@H]1c1ccco1
InChIInChI=1S/C17H14N2O4/c20-16(8-9-17(21)22)19-14(15-7-4-10-23-15)11-13(18-19)12-5-2-1-3-6-12/h1-11,14,18H,(H,21,22)/t14-/m0/s1
InChIKeyIESGUBZMFAMCRR-AWEZNQCLSA-N
XLogP2.35
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2405166
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] benzoate
CID 2366992
2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2405159
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] prop-2-enoate
CID 2086803
(Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 98162708
2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2463367
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-(2-methylpropyl)azanium
CID 2408005
2-(butylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2407911
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2637525
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2490897
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2414769
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2370110

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid (CID 7011236) is 4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N1NC(c2ccccc2)=C[C@H]1c1ccco1.
What is the InChIKey of 4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The InChIKey is IESGUBZMFAMCRR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-16(8-9-17(21)22)19-14(15-7-4-10-23-15)11-13(18-19)12-5-2-1-3-6-12/h1-11,14,18H,(H,21,22)/t14-/m0/s1.
What are the key properties of 4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid has a molecular weight of 310.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(furan-2-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 7011236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).