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

C17H14N2O4 — CID 98162708

IUPAC(Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N1N=C(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/h1-10,14H,11H2,(H,21,22)/b9-8-/t14-/m0/s1
InChIKeyJKDMOPUAHRXGLM-CKXPSTMWSA-N
MW310.31 g/mol
LogP2.60
Rot. Bonds4

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

(Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid (PubChem CID 98162708) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
PubChem CID98162708
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N1N=C(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/h1-10,14H,11H2,(H,21,22)/b9-8-/t14-/m0/s1
InChIKeyJKDMOPUAHRXGLM-CKXPSTMWSA-N
XLogP2.60
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 992022
3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 11558289
[(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1039127
1-[(3S)-3-(furan-2-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135816859
4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 936646
1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one
CID 6958782
5-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3146335
(4-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 40971632
[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
CID 851183
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 166182196
4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 3089392
[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860701

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid (CID 98162708) is (Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)N1N=C(c2ccccc2)C[C@H]1c1ccco1.
What is the InChIKey of (Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
The InChIKey is JKDMOPUAHRXGLM-CKXPSTMWSA-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/h1-10,14H,11H2,(H,21,22)/b9-8-/t14-/m0/s1.
What are the key properties of (Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid?
(Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid has a molecular weight of 310.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 98162708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).