3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid

C29H29F2N3O3 — CID 67527579

IUPAC3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(F)cccc2F)ccc1N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C29H29F2N3O3/c1-18(2)23-15-32-34(28-24(30)9-6-10-25(28)31)27(23)17-37-22-11-12-26(19(3)13-22)33(4)16-20-7-5-8-21(14-20)29(35)36/h5-15,18H,16-17H2,1-4H3,(H,35,36)
InChIKeyOYTJCXSVMFYSGS-UHFFFAOYSA-N
MW505.57 g/mol
LogP6.50
Rot. Bonds9

About 3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid

3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid (PubChem CID 67527579) has the molecular formula C29H29F2N3O3 and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
PubChem CID67527579
Molecular FormulaC29H29F2N3O3
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(F)cccc2F)ccc1N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C29H29F2N3O3/c1-18(2)23-15-32-34(28-24(30)9-6-10-25(28)31)27(23)17-37-22-11-12-26(19(3)13-22)33(4)16-20-7-5-8-21(14-20)29(35)36/h5-15,18H,16-17H2,1-4H3,(H,35,36)
InChIKeyOYTJCXSVMFYSGS-UHFFFAOYSA-N
XLogP6.50
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic 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-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid (CID 67527579) is 3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(F)cccc2F)ccc1N(C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid?
The InChIKey is OYTJCXSVMFYSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O3/c1-18(2)23-15-32-34(28-24(30)9-6-10-25(28)31)27(23)17-37-22-11-12-26(19(3)13-22)33(4)16-20-7-5-8-21(14-20)29(35)36/h5-15,18H,16-17H2,1-4H3,(H,35,36).
What are the key properties of 3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid?
3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid has a molecular weight of 505.57 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid is sourced from PubChem (CID 67527579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).