4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C18H18N2O3S — CID 3831575

IUPAC4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1
InChIInChI=1S/C18H18N2O3S/c1-12-4-6-13(7-5-12)14-11-15(16-3-2-10-24-16)20(19-14)17(21)8-9-18(22)23/h2-7,10,15H,8-9,11H2,1H3,(H,22,23)
InChIKeyOLDALRBCNWTBHP-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.60
Rot. Bonds5

About 4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 3831575) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID3831575
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1
InChIInChI=1S/C18H18N2O3S/c1-12-4-6-13(7-5-12)14-11-15(16-3-2-10-24-16)20(19-14)17(21)8-9-18(22)23/h2-7,10,15H,8-9,11H2,1H3,(H,22,23)
InChIKeyOLDALRBCNWTBHP-UHFFFAOYSA-N
XLogP3.60
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid
CID 3722479
4-[3-(4-ethylphenyl)-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
CID 6463356
4-[3-(4-bromophenyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
CID 2887913
2-[[2-[3-(4-Fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]thio]acetic acid butyl ester
CID 3615459
2-((4,5-dihydrothiazol-2-yl)thio)-1-(3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 24892237
4-Oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid
CID 3713131
1-(5-Phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 3828937
1-[3-(4-Methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 4616073
Ethyl 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
CID 4435520
ethyl 3-((2-oxo-2-(3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)ethyl)thio)propanoate
CID 5123570
4-[3-(4-Bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2886764
4-[3-(3-methanesulfonamidophenyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
CID 4451568

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 3831575) is 4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is OLDALRBCNWTBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-4-6-13(7-5-12)14-11-15(16-3-2-10-24-16)20(19-14)17(21)8-9-18(22)23/h2-7,10,15H,8-9,11H2,1H3,(H,22,23).
What are the key properties of 4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 342.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3831575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).