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

C19H20N2O3S — CID 6463356

IUPAC4-[5-(4-ethylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCCc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1
InChIInChI=1S/C19H20N2O3S/c1-2-13-5-7-14(8-6-13)15-12-16(17-4-3-11-25-17)21(20-15)18(22)9-10-19(23)24/h3-8,11,16H,2,9-10,12H2,1H3,(H,23,24)
InChIKeyDGZNNRBMFXQQRV-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.85
Rot. Bonds6

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

4-[5-(4-ethylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 6463356) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-[5-(4-ethylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(4-ethylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID6463356
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name4-[5-(4-ethylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCCc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1
InChIInChI=1S/C19H20N2O3S/c1-2-13-5-7-14(8-6-13)15-12-16(17-4-3-11-25-17)21(20-15)18(22)9-10-19(23)24/h3-8,11,16H,2,9-10,12H2,1H3,(H,23,24)
InChIKeyDGZNNRBMFXQQRV-UHFFFAOYSA-N
XLogP3.85
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(4-ethylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 6463356) is 4-[5-(4-ethylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(4-ethylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(4-ethylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is CCc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1.
What is the InChIKey of 4-[5-(4-ethylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is DGZNNRBMFXQQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-2-13-5-7-14(8-6-13)15-12-16(17-4-3-11-25-17)21(20-15)18(22)9-10-19(23)24/h3-8,11,16H,2,9-10,12H2,1H3,(H,23,24).
What are the key properties of 4-[5-(4-ethylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[5-(4-ethylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 356.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 6463356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).