2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid

C25H29ClN2O4 — CID 134587074

IUPAC2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2-c2ccccc2Cl)c1
InChIInChI=1S/C25H29ClN2O4/c1-24(2,3)16-31-19-10-8-9-17(13-19)22-14-18(15-32-25(4,5)23(29)30)27-28(22)21-12-7-6-11-20(21)26/h6-14H,15-16H2,1-5H3,(H,29,30)
InChIKeyGKXUDNHDTUXKDQ-UHFFFAOYSA-N
MW456.97 g/mol
LogP6.00
Rot. Bonds8

About 2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid

2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134587074) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134587074
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2-c2ccccc2Cl)c1
InChIInChI=1S/C25H29ClN2O4/c1-24(2,3)16-31-19-10-8-9-17(13-19)22-14-18(15-32-25(4,5)23(29)30)27-28(22)21-12-7-6-11-20(21)26/h6-14H,15-16H2,1-5H3,(H,29,30)
InChIKeyGKXUDNHDTUXKDQ-UHFFFAOYSA-N
XLogP6.00
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic 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 2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134587074) is 2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is CC(C)(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2-c2ccccc2Cl)c1.
What is the InChIKey of 2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is GKXUDNHDTUXKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-24(2,3)16-31-19-10-8-9-17(13-19)22-14-18(15-32-25(4,5)23(29)30)27-28(22)21-12-7-6-11-20(21)26/h6-14H,15-16H2,1-5H3,(H,29,30).
What are the key properties of 2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 456.97 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)-5-[3-(2,2-dimethylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134587074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).