5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

C22H24N2O3 — CID 124890623

IUPAC5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCCc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C22H24N2O3/c1-2-16-11-13-17(14-12-16)19-15-20(18-7-4-3-5-8-18)24(23-19)21(25)9-6-10-22(26)27/h3-5,7-8,11-14,20H,2,6,9-10,15H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyXMRAOOFBWSQJRD-HXUWFJFHSA-N
MW364.45 g/mol
LogP4.18
Rot. Bonds7

About 5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 124890623) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
PubChem CID124890623
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCCc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C22H24N2O3/c1-2-16-11-13-17(14-12-16)19-15-20(18-7-4-3-5-8-18)24(23-19)21(25)9-6-10-22(26)27/h3-5,7-8,11-14,20H,2,6,9-10,15H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyXMRAOOFBWSQJRD-HXUWFJFHSA-N
XLogP4.18
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3R)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7158129
5-[(3R)-5-(3-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 100655131
5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7158126
5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7165204
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7058524
5-[(3R)-5-(3,5-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 97286812
5-[(3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7058560
5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 124890746
5-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 40563833
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 124890623) is 5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is CCc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccccc3)C2)cc1.
What is the InChIKey of 5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The InChIKey is XMRAOOFBWSQJRD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-2-16-11-13-17(14-12-16)19-15-20(18-7-4-3-5-8-18)24(23-19)21(25)9-6-10-22(26)27/h3-5,7-8,11-14,20H,2,6,9-10,15H2,1H3,(H,26,27)/t20-/m1/s1.
What are the key properties of 5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 364.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 124890623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).