4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C26H22N4O3S — CID 3365775

IUPAC4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H22N4O3S/c31-24(13-14-25(32)33)30-22(16-21(27-30)23-12-7-15-34-23)20-17-29(19-10-5-2-6-11-19)28-26(20)18-8-3-1-4-9-18/h1-12,15,17,22H,13-14,16H2,(H,32,33)
InChIKeyFAMKTXRFSGOAAK-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.14
Rot. Bonds7

About 4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 3365775) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID3365775
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H22N4O3S/c31-24(13-14-25(32)33)30-22(16-21(27-30)23-12-7-15-34-23)20-17-29(19-10-5-2-6-11-19)28-26(20)18-8-3-1-4-9-18/h1-12,15,17,22H,13-14,16H2,(H,32,33)
InChIKeyFAMKTXRFSGOAAK-UHFFFAOYSA-N
XLogP5.14
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 3365775) is 4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is FAMKTXRFSGOAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c31-24(13-14-25(32)33)30-22(16-21(27-30)23-12-7-15-34-23)20-17-29(19-10-5-2-6-11-19)28-26(20)18-8-3-1-4-9-18/h1-12,15,17,22H,13-14,16H2,(H,32,33).
What are the key properties of 4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 470.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3365775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).