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

C22H23ClN2O3 — CID 59455512

IUPAC3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid
SMILESCc1cc(COc2ccc(C(C)(C)CC(=O)O)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H23ClN2O3/c1-15-12-19(25(24-15)18-8-6-17(23)7-9-18)14-28-20-10-4-16(5-11-20)22(2,3)13-21(26)27/h4-12H,13-14H2,1-3H3,(H,26,27)
InChIKeyPLYJDRVJSSKFCW-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.17
Rot. Bonds7

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

3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid (PubChem CID 59455512) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid
PubChem CID59455512
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid
SMILESCc1cc(COc2ccc(C(C)(C)CC(=O)O)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H23ClN2O3/c1-15-12-19(25(24-15)18-8-6-17(23)7-9-18)14-28-20-10-4-16(5-11-20)22(2,3)13-21(26)27/h4-12H,13-14H2,1-3H3,(H,26,27)
InChIKeyPLYJDRVJSSKFCW-UHFFFAOYSA-N
XLogP5.17
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic 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 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid (CID 59455512) is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid is Cc1cc(COc2ccc(C(C)(C)CC(=O)O)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid?
The InChIKey is PLYJDRVJSSKFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-15-12-19(25(24-15)18-8-6-17(23)7-9-18)14-28-20-10-4-16(5-11-20)22(2,3)13-21(26)27/h4-12H,13-14H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid?
3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid has a molecular weight of 398.89 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 59455512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).