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

C31H33Cl2N3O3 — CID 67528315

IUPAC2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(CCN(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)c1
InChIInChI=1S/C31H33Cl2N3O3/c1-19(2)25-17-34-36(30-26(32)7-6-8-27(30)33)29(25)18-39-23-10-12-28(21(4)16-23)35(5)14-13-22-15-20(3)9-11-24(22)31(37)38/h6-12,15-17,19H,13-14,18H2,1-5H3,(H,37,38)
InChIKeyBXMZWGQMGVENBA-UHFFFAOYSA-N
MW566.53 g/mol
LogP7.88
Rot. Bonds10

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

2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid (PubChem CID 67528315) has the molecular formula C31H33Cl2N3O3 and a molecular weight of 566.53 g/mol. Its IUPAC name is 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid
PubChem CID67528315
Molecular FormulaC31H33Cl2N3O3
Molecular Weight566.53 g/mol
Exact Mass565.19
IUPAC Name2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(CCN(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)c1
InChIInChI=1S/C31H33Cl2N3O3/c1-19(2)25-17-34-36(30-26(32)7-6-8-27(30)33)29(25)18-39-23-10-12-28(21(4)16-23)35(5)14-13-22-15-20(3)9-11-24(22)31(37)38/h6-12,15-17,19H,13-14,18H2,1-5H3,(H,37,38)
InChIKeyBXMZWGQMGVENBA-UHFFFAOYSA-N
XLogP7.88
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 57.88
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

2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-5-methylbenzoic acid
CID 24780646
4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid
CID 67527727
1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid
CID 67527813
2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid
CID 67529062
3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid
CID 24779938
[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol
CID 67529131
3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid
CID 142786781
3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid
CID 67528330
5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole
CID 67527777
methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate
CID 68889524
1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid
CID 67527852
6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid
CID 67528696

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid?
The IUPAC name of 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid (CID 67528315) is 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid?
The canonical SMILES for 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(CCN(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)c1.
What is the InChIKey of 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid?
The InChIKey is BXMZWGQMGVENBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O3/c1-19(2)25-17-34-36(30-26(32)7-6-8-27(30)33)29(25)18-39-23-10-12-28(21(4)16-23)35(5)14-13-22-15-20(3)9-11-24(22)31(37)38/h6-12,15-17,19H,13-14,18H2,1-5H3,(H,37,38).
What are the key properties of 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid?
2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid has a molecular weight of 566.53 g/mol, XLogP of 7.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid is sourced from PubChem (CID 67528315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).