4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid

C23H25N3O3 — CID 2121585

IUPAC4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CN(C)C(=O)CCC(=O)O)cc1C
InChIInChI=1S/C23H25N3O3/c1-16-9-10-18(13-17(16)2)23-19(14-25(3)21(27)11-12-22(28)29)15-26(24-23)20-7-5-4-6-8-20/h4-10,13,15H,11-12,14H2,1-3H3,(H,28,29)
InChIKeyPITZAACYIWAONT-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.98
Rot. Bonds7

About 4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid

4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid (PubChem CID 2121585) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
PubChem CID2121585
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CN(C)C(=O)CCC(=O)O)cc1C
InChIInChI=1S/C23H25N3O3/c1-16-9-10-18(13-17(16)2)23-19(14-25(3)21(27)11-12-22(28)29)15-26(24-23)20-7-5-4-6-8-20/h4-10,13,15H,11-12,14H2,1-3H3,(H,28,29)
InChIKeyPITZAACYIWAONT-UHFFFAOYSA-N
XLogP3.98
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid (CID 2121585) is 4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid is Cc1ccc(-c2nn(-c3ccccc3)cc2CN(C)C(=O)CCC(=O)O)cc1C.
What is the InChIKey of 4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
The InChIKey is PITZAACYIWAONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-9-10-18(13-17(16)2)23-19(14-25(3)21(27)11-12-22(28)29)15-26(24-23)20-7-5-4-6-8-20/h4-10,13,15H,11-12,14H2,1-3H3,(H,28,29).
What are the key properties of 4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid has a molecular weight of 391.47 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 2121585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).