4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid

C29H28Cl2FN3O3 — CID 67529182

IUPAC4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2F)ccc1C(=O)O
InChIInChI=1S/C29H28Cl2FN3O3/c1-17(2)22-14-33-35(28-23(30)6-5-7-24(28)31)27(22)16-38-20-9-11-26(25(32)13-20)34(4)15-19-8-10-21(29(36)37)18(3)12-19/h5-14,17H,15-16H2,1-4H3,(H,36,37)
InChIKeyGIRGKYPLCRUWIJ-UHFFFAOYSA-N
MW556.47 g/mol
LogP7.66
Rot. Bonds9

About 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid

4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid (PubChem CID 67529182) has the molecular formula C29H28Cl2FN3O3 and a molecular weight of 556.47 g/mol. Its IUPAC name is 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid
PubChem CID67529182
Molecular FormulaC29H28Cl2FN3O3
Molecular Weight556.47 g/mol
Exact Mass555.15
IUPAC Name4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2F)ccc1C(=O)O
InChIInChI=1S/C29H28Cl2FN3O3/c1-17(2)22-14-33-35(28-23(30)6-5-7-24(28)31)27(22)16-38-20-9-11-26(25(32)13-20)34(4)15-19-8-10-21(29(36)37)18(3)12-19/h5-14,17H,15-16H2,1-4H3,(H,36,37)
InChIKeyGIRGKYPLCRUWIJ-UHFFFAOYSA-N
XLogP7.66
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455552
3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722187
5-[4-(2,4-Dichlorophenyl)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid
CID 44311426
US10183917, Example 17
CID 122491801
5-[5-(4-Chloranyl-3-fluoranyl-phenyl)-4-methyl-pyrazol-1-yl]-2-phenylmethoxy-benzoic acid
CID 155289209
3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid
CID 171344037
4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 23624289
4-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 24779937
3-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid
CID 24779938
5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-fluorobenzoic acid
CID 24779940
3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-4-fluorobenzoic acid
CID 24780079
4-[[N,2-dimethyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]benzoic acid
CID 24780220

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid (CID 67529182) is 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid is Cc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2F)ccc1C(=O)O.
What is the InChIKey of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid?
The InChIKey is GIRGKYPLCRUWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FN3O3/c1-17(2)22-14-33-35(28-23(30)6-5-7-24(28)31)27(22)16-38-20-9-11-26(25(32)13-20)34(4)15-19-8-10-21(29(36)37)18(3)12-19/h5-14,17H,15-16H2,1-4H3,(H,36,37).
What are the key properties of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid?
4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid has a molecular weight of 556.47 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-fluoro-N-methylanilino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 67529182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).