4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid

C34H39Cl2N3O3 — CID 24782123

IUPAC4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid
SMILESCCCCCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)ccc1C(=O)O
InChIInChI=1S/C34H39Cl2N3O3/c1-6-7-8-10-25-18-24(13-15-27(25)34(40)41)20-38(5)31-16-14-26(17-23(31)4)42-21-32-28(22(2)3)19-37-39(32)33-29(35)11-9-12-30(33)36/h9,11-19,22H,6-8,10,20-21H2,1-5H3,(H,40,41)
InChIKeyYYUPSWNBHVSIQR-UHFFFAOYSA-N
MW608.61 g/mol
LogP9.26
Rot. Bonds13

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

4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid (PubChem CID 24782123) has the molecular formula C34H39Cl2N3O3 and a molecular weight of 608.61 g/mol. Its IUPAC name is 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid.

Molecular Properties

Compound Name4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid
PubChem CID24782123
Molecular FormulaC34H39Cl2N3O3
Molecular Weight608.61 g/mol
Exact Mass607.24
IUPAC Name4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid
SMILESCCCCCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)ccc1C(=O)O
InChIInChI=1S/C34H39Cl2N3O3/c1-6-7-8-10-25-18-24(13-15-27(25)34(40)41)20-38(5)31-16-14-26(17-23(31)4)42-21-32-28(22(2)3)19-37-39(32)33-29(35)11-9-12-30(33)36/h9,11-19,22H,6-8,10,20-21H2,1-5H3,(H,40,41)
InChIKeyYYUPSWNBHVSIQR-UHFFFAOYSA-N
XLogP9.26
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.61
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
US10183917, Example 17
CID 122491801
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
3-[[N,2-dimethyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]benzoic acid
CID 24780223
4-[[N,2-dimethyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]-2-methylbenzoic acid
CID 24780514

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid?
The IUPAC name of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid (CID 24782123) is 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid.
What is the SMILES notation for 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid?
The canonical SMILES for 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid is CCCCCc1cc(CN(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)ccc1C(=O)O.
What is the InChIKey of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid?
The InChIKey is YYUPSWNBHVSIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2N3O3/c1-6-7-8-10-25-18-24(13-15-27(25)34(40)41)20-38(5)31-16-14-26(17-23(31)4)42-21-32-28(22(2)3)19-37-39(32)33-29(35)11-9-12-30(33)36/h9,11-19,22H,6-8,10,20-21H2,1-5H3,(H,40,41).
What are the key properties of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid?
4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid has a molecular weight of 608.61 g/mol, XLogP of 9.26, 13 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]-N,2-dimethylanilino]methyl]-2-pentylbenzoic acid is sourced from PubChem (CID 24782123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).