2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid

C12H11ClN2O2 — CID 807356

IUPAC2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C12H11ClN2O2/c1-7-5-8(2)15(14-7)9-3-4-11(13)10(6-9)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyAZKBUZDJCBEAKJ-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.84
Rot. Bonds2

About 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid

2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid (PubChem CID 807356) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid
PubChem CID807356
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C12H11ClN2O2/c1-7-5-8(2)15(14-7)9-3-4-11(13)10(6-9)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyAZKBUZDJCBEAKJ-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
2-chloro-5-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 776842
2-chloro-5-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 818781
4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 693206
5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477243
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
1,5-bis(4-chlorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477238
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
1-(4-chlorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 3269951
5-(2-Chlorophenyl)-1-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477249
5-(2-chlorophenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477254

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid (CID 807356) is 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)n1.
What is the InChIKey of 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid?
The InChIKey is AZKBUZDJCBEAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7-5-8(2)15(14-7)9-3-4-11(13)10(6-9)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid?
2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid has a molecular weight of 250.69 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 807356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).