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

C21H20FN3O3 — CID 2121575

IUPAC4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)CCC(=O)O
InChIInChI=1S/C21H20FN3O3/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)
InChIKeyBBMMUTCDVDPEJZ-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.50
Rot. Bonds7

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

4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid (PubChem CID 2121575) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
PubChem CID2121575
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)CCC(=O)O
InChIInChI=1S/C21H20FN3O3/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)
InChIKeyBBMMUTCDVDPEJZ-UHFFFAOYSA-N
XLogP3.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid (CID 2121575) is 4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid is CN(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
The InChIKey is BBMMUTCDVDPEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/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-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid has a molecular weight of 381.41 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 2121575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).