2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C23H23ClN2O4 — CID 58071810

IUPAC2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(CC(=O)OCc3ccccc3)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C23H23ClN2O4/c1-15-20(12-22(27)28)16(2)26(25-15)13-19-9-8-18(10-21(19)24)11-23(29)30-14-17-6-4-3-5-7-17/h3-10H,11-14H2,1-2H3,(H,27,28)
InChIKeyOONWJPXUKXOBLB-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.11
Rot. Bonds8

About 2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071810) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071810
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(CC(=O)OCc3ccccc3)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C23H23ClN2O4/c1-15-20(12-22(27)28)16(2)26(25-15)13-19-9-8-18(10-21(19)24)11-23(29)30-14-17-6-4-3-5-7-17/h3-10H,11-14H2,1-2H3,(H,27,28)
InChIKeyOONWJPXUKXOBLB-UHFFFAOYSA-N
XLogP4.11
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic 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-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071810) is 2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(CC(=O)OCc3ccccc3)cc2Cl)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is OONWJPXUKXOBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-15-20(12-22(27)28)16(2)26(25-15)13-19-9-8-18(10-21(19)24)11-23(29)30-14-17-6-4-3-5-7-17/h3-10H,11-14H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 426.90 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).