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

C18H17BrN2O3S — CID 41068111

IUPAC5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O3S/c19-13-8-6-12(7-9-13)15-11-14(16-3-2-10-25-16)20-21(15)17(22)4-1-5-18(23)24/h2-3,6-10,15H,1,4-5,11H2,(H,23,24)/t15-/m0/s1
InChIKeyZNDUYPIQQVKZMC-HNNXBMFYSA-N
MW421.32 g/mol
LogP4.44
Rot. Bonds6

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

5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 41068111) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is 5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
PubChem CID41068111
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O3S/c19-13-8-6-12(7-9-13)15-11-14(16-3-2-10-25-16)20-21(15)17(22)4-1-5-18(23)24/h2-3,6-10,15H,1,4-5,11H2,(H,23,24)/t15-/m0/s1
InChIKeyZNDUYPIQQVKZMC-HNNXBMFYSA-N
XLogP4.44
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

1-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2959830
5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7058524
4-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839196
4-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839198
1-[3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]pentan-1-one
CID 18175529
5-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7462966
4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7390141
5-[3-(2-chloroquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 4205112
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
4-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3129487
5-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119040855
5-[(3R)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7158129

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 41068111) is 5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of 5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The InChIKey is ZNDUYPIQQVKZMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c19-13-8-6-12(7-9-13)15-11-14(16-3-2-10-25-16)20-21(15)17(22)4-1-5-18(23)24/h2-3,6-10,15H,1,4-5,11H2,(H,23,24)/t15-/m0/s1.
What are the key properties of 5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 421.32 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 41068111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).