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

C29H29Cl2N3O4 — CID 24779939

IUPAC4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-hydroxybenzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)Cc1ccc(C(=O)O)cc1O
InChIInChI=1S/C29H29Cl2N3O4/c1-17(2)22-14-32-34(28-23(30)6-5-7-24(28)31)26(22)16-38-21-10-11-25(18(3)12-21)33(4)15-20-9-8-19(29(36)37)13-27(20)35/h5-14,17,35H,15-16H2,1-4H3,(H,36,37)
InChIKeyZYPVLILUKZRKCD-UHFFFAOYSA-N
MW554.47 g/mol
LogP7.23
Rot. Bonds9

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

4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-hydroxybenzoic acid (PubChem CID 24779939) has the molecular formula C29H29Cl2N3O4 and a molecular weight of 554.47 g/mol. Its IUPAC name is 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-hydroxybenzoic acid
PubChem CID24779939
Molecular FormulaC29H29Cl2N3O4
Molecular Weight554.47 g/mol
Exact Mass553.15
IUPAC Name4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-hydroxybenzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)Cc1ccc(C(=O)O)cc1O
InChIInChI=1S/C29H29Cl2N3O4/c1-17(2)22-14-32-34(28-23(30)6-5-7-24(28)31)26(22)16-38-21-10-11-25(18(3)12-21)33(4)15-20-9-8-19(29(36)37)13-27(20)35/h5-14,17,35H,15-16H2,1-4H3,(H,36,37)
InChIKeyZYPVLILUKZRKCD-UHFFFAOYSA-N
XLogP7.23
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.47
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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-[[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
4-[[N,2-dimethyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]-2-methylbenzoic acid
CID 24780514
4-[({4-[4-Cyclopropyl-2-(2-trifluoromethoxy-phenyl)-2H-pyrazol-3-ylmethoxy]-2-methyl-phenyl}-methyl-amino)-methyl]-2-methoxy-benzoic Acid
CID 57931286
4-[4-[[1-(2-Chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methoxy]phenyl]benzoic acid
CID 67336714
3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 67527579

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]-3-hydroxybenzoic acid?
The IUPAC name of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-hydroxybenzoic acid (CID 24779939) is 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-hydroxybenzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)Cc1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-hydroxybenzoic acid?
The InChIKey is ZYPVLILUKZRKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O4/c1-17(2)22-14-32-34(28-23(30)6-5-7-24(28)31)26(22)16-38-21-10-11-25(18(3)12-21)33(4)15-20-9-8-19(29(36)37)13-27(20)35/h5-14,17,35H,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]-N,2-dimethylanilino]methyl]-3-hydroxybenzoic acid?
4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-3-hydroxybenzoic acid has a molecular weight of 554.47 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-hydroxybenzoic acid is sourced from PubChem (CID 24779939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).