5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid

C23H25ClN2O3 — CID 45381265

IUPAC5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid
SMILESCc1cc(COc2ccc(CCC(C)CC(=O)O)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H25ClN2O3/c1-16(13-23(27)28)3-4-18-5-11-22(12-6-18)29-15-21-14-17(2)25-26(21)20-9-7-19(24)8-10-20/h5-12,14,16H,3-4,13,15H2,1-2H3,(H,27,28)
InChIKeyUXVZAPAPYGSHFU-UHFFFAOYSA-N
MW412.92 g/mol
LogP5.46
Rot. Bonds9

About 5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid

5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid (PubChem CID 45381265) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid.

Molecular Properties

Compound Name5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid
PubChem CID45381265
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid
SMILESCc1cc(COc2ccc(CCC(C)CC(=O)O)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H25ClN2O3/c1-16(13-23(27)28)3-4-18-5-11-22(12-6-18)29-15-21-14-17(2)25-26(21)20-9-7-19(24)8-10-20/h5-12,14,16H,3-4,13,15H2,1-2H3,(H,27,28)
InChIKeyUXVZAPAPYGSHFU-UHFFFAOYSA-N
XLogP5.46
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic 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 5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid?
The IUPAC name of 5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid (CID 45381265) is 5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid.
What is the SMILES notation for 5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid?
The canonical SMILES for 5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid is Cc1cc(COc2ccc(CCC(C)CC(=O)O)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid?
The InChIKey is UXVZAPAPYGSHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-16(13-23(27)28)3-4-18-5-11-22(12-6-18)29-15-21-14-17(2)25-26(21)20-9-7-19(24)8-10-20/h5-12,14,16H,3-4,13,15H2,1-2H3,(H,27,28).
What are the key properties of 5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid?
5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid has a molecular weight of 412.92 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylpentanoic acid is sourced from PubChem (CID 45381265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).