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

C17H15BrN2O3S — CID 2886764

IUPAC4-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O3S/c18-12-5-3-11(4-6-12)14-10-13(15-2-1-9-24-15)19-20(14)16(21)7-8-17(22)23/h1-6,9,14H,7-8,10H2,(H,22,23)
InChIKeyCNNXJSKBJOVYSF-UHFFFAOYSA-N
MW407.29 g/mol
LogP4.05
Rot. Bonds5

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

4-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 2886764) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID2886764
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC Name4-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O3S/c18-12-5-3-11(4-6-12)14-10-13(15-2-1-9-24-15)19-20(14)16(21)7-8-17(22)23/h1-6,9,14H,7-8,10H2,(H,22,23)
InChIKeyCNNXJSKBJOVYSF-UHFFFAOYSA-N
XLogP4.05
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 2886764) is 4-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1ccc(Br)cc1.
What is the InChIKey of 4-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is CNNXJSKBJOVYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c18-12-5-3-11(4-6-12)14-10-13(15-2-1-9-24-15)19-20(14)16(21)7-8-17(22)23/h1-6,9,14H,7-8,10H2,(H,22,23).
What are the key properties of 4-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 407.29 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 2886764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).