4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C19H20N2O4 — CID 97426901

IUPAC4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCCc1ccc([C@@H]2CC(c3ccco3)=NN2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C19H20N2O4/c1-2-13-5-7-14(8-6-13)16-12-15(17-4-3-11-25-17)20-21(16)18(22)9-10-19(23)24/h3-8,11,16H,2,9-10,12H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyGVHLLPAHVPRCOO-INIZCTEOSA-N
MW340.38 g/mol
LogP3.38
Rot. Bonds6

About 4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 97426901) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID97426901
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCCc1ccc([C@@H]2CC(c3ccco3)=NN2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C19H20N2O4/c1-2-13-5-7-14(8-6-13)16-12-15(17-4-3-11-25-17)20-21(16)18(22)9-10-19(23)24/h3-8,11,16H,2,9-10,12H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyGVHLLPAHVPRCOO-INIZCTEOSA-N
XLogP3.38
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47087843
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153482
4-[3-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 75510829
1-[(3R)-5-(furan-2-yl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
CID 97097838
4-[(3S)-5-(furan-2-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97286795
3-(diethylamino)-1-[(3S)-5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 97182951
5-[(3R)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7158129
4-[(3R)-5-(furan-2-yl)-3-quinoxalin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 100660669
5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 124890623
5-[5-(furan-2-yl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119040927
1-[5-(furan-2-yl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ylpropan-1-one
CID 71844170
5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119038830

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 97426901) is 4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is CCc1ccc([C@@H]2CC(c3ccco3)=NN2C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is GVHLLPAHVPRCOO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-2-13-5-7-14(8-6-13)16-12-15(17-4-3-11-25-17)20-21(16)18(22)9-10-19(23)24/h3-8,11,16H,2,9-10,12H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(4-ethylphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 97426901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).