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

C21H20ClN3O3 — CID 2121583

IUPAC4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CCC(=O)O
InChIInChI=1S/C21H20ClN3O3/c1-24(19(26)11-12-20(27)28)13-16-14-25(18-5-3-2-4-6-18)23-21(16)15-7-9-17(22)10-8-15/h2-10,14H,11-13H2,1H3,(H,27,28)
InChIKeyGRBOEUFMYDJIOU-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.02
Rot. Bonds7

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

4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid (PubChem CID 2121583) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
PubChem CID2121583
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CCC(=O)O
InChIInChI=1S/C21H20ClN3O3/c1-24(19(26)11-12-20(27)28)13-16-14-25(18-5-3-2-4-6-18)23-21(16)15-7-9-17(22)10-8-15/h2-10,14H,11-13H2,1H3,(H,27,28)
InChIKeyGRBOEUFMYDJIOU-UHFFFAOYSA-N
XLogP4.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid (CID 2121583) is 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid is CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
The InChIKey is GRBOEUFMYDJIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-24(19(26)11-12-20(27)28)13-16-14-25(18-5-3-2-4-6-18)23-21(16)15-7-9-17(22)10-8-15/h2-10,14H,11-13H2,1H3,(H,27,28).
What are the key properties of 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid has a molecular weight of 397.86 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 2121583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).