2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid

C18H15Cl2N3O2 — CID 152798747

IUPAC2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid
SMILESCc1cc(C)n(-c2cc(Cl)c(Nc3ccccc3C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C18H15Cl2N3O2/c1-10-7-11(2)23(22-10)12-8-14(19)17(15(20)9-12)21-16-6-4-3-5-13(16)18(24)25/h3-9,21H,1-2H3,(H,24,25)
InChIKeySMYNJXYNHQGZJF-UHFFFAOYSA-N
MW376.24 g/mol
LogP5.24
Rot. Bonds4

About 2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid

2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid (PubChem CID 152798747) has the molecular formula C18H15Cl2N3O2 and a molecular weight of 376.24 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid
PubChem CID152798747
Molecular FormulaC18H15Cl2N3O2
Molecular Weight376.24 g/mol
Exact Mass375.05
IUPAC Name2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid
SMILESCc1cc(C)n(-c2cc(Cl)c(Nc3ccccc3C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C18H15Cl2N3O2/c1-10-7-11(2)23(22-10)12-8-14(19)17(15(20)9-12)21-16-6-4-3-5-13(16)18(24)25/h3-9,21H,1-2H3,(H,24,25)
InChIKeySMYNJXYNHQGZJF-UHFFFAOYSA-N
XLogP5.24
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.24
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-((1-(3-Chlorophenyl)-3-methyl-1H-pyrazol-5-yl)amino)benzoic acid
CID 2727740
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477240
1-(2,4-dichlorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477270
Fto-IN-7
CID 148456336
3-[(2E)-2-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
CID 9671114
2-[2,6-dichloro-4-(5-methyl-1H-pyrazol-4-yl)anilino]benzoic acid
CID 168276875
2-[2,6-dichloro-4-(1H-pyrazol-5-yl)anilino]benzoic acid
CID 153457693
2-[[2-Chloro-4-(3-methylpyrazol-1-yl)benzoyl]amino]benzoic acid
CID 44433370
1H-Pyrazole-3-carboxylic acid, 1-(2-chlorophenyl)-5-phenyl-
CID 3269953
1-(2,4-Dichlorophenyl)-4-methyl-5-phenyl-pyrazole-3-carboxylic acid
CID 71533850
2-[[2-(2,6-Dichlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid
CID 2727741
2-((1-(3-(4-Chloroanilino)-3-oxopropanoyl)-3,5-dimethyl-1H-pyrazol-4-yl)diazenyl)benzoic acid
CID 369706

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid?
The IUPAC name of 2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid (CID 152798747) is 2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid.
What is the SMILES notation for 2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid?
The canonical SMILES for 2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid is Cc1cc(C)n(-c2cc(Cl)c(Nc3ccccc3C(=O)O)c(Cl)c2)n1.
What is the InChIKey of 2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid?
The InChIKey is SMYNJXYNHQGZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2/c1-10-7-11(2)23(22-10)12-8-14(19)17(15(20)9-12)21-16-6-4-3-5-13(16)18(24)25/h3-9,21H,1-2H3,(H,24,25).
What are the key properties of 2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid?
2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid has a molecular weight of 376.24 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid is sourced from PubChem (CID 152798747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).