3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

C22H23F2N3O4 — CID 70901191

IUPAC3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCC1=NN(c2ccc(C(N)=O)cc2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1
InChIInChI=1S/C22H23F2N3O4/c1-12(22(29)30)7-14-9-18(23)20(19(24)10-14)31-11-17-8-13(2)26-27(17)16-5-3-15(4-6-16)21(25)28/h3-6,9-10,12,17H,7-8,11H2,1-2H3,(H2,25,28)(H,29,30)
InChIKeyVWSPEGWMEURKHZ-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.36
Rot. Bonds8

About 3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 70901191) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is 3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID70901191
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Name3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCC1=NN(c2ccc(C(N)=O)cc2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1
InChIInChI=1S/C22H23F2N3O4/c1-12(22(29)30)7-14-9-18(23)20(19(24)10-14)31-11-17-8-13(2)26-27(17)16-5-3-15(4-6-16)21(25)28/h3-6,9-10,12,17H,7-8,11H2,1-2H3,(H2,25,28)(H,29,30)
InChIKeyVWSPEGWMEURKHZ-UHFFFAOYSA-N
XLogP3.36
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-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 3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 70901191) is 3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is CC1=NN(c2ccc(C(N)=O)cc2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1.
What is the InChIKey of 3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is VWSPEGWMEURKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-12(22(29)30)7-14-9-18(23)20(19(24)10-14)31-11-17-8-13(2)26-27(17)16-5-3-15(4-6-16)21(25)28/h3-6,9-10,12,17H,7-8,11H2,1-2H3,(H2,25,28)(H,29,30).
What are the key properties of 3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 431.44 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-carbamoylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 70901191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).