2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid

C12H11ClN2O2 — CID 163208344

IUPAC2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid
SMILESCc1c(-c2cccc(C(=O)O)c2Cl)cnn1C
InChIInChI=1S/C12H11ClN2O2/c1-7-10(6-14-15(7)2)8-4-3-5-9(11(8)13)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyOYGGSXPVHUYWRC-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.75
Rot. Bonds2

About 2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid

2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid (PubChem CID 163208344) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid
PubChem CID163208344
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid
SMILESCc1c(-c2cccc(C(=O)O)c2Cl)cnn1C
InChIInChI=1S/C12H11ClN2O2/c1-7-10(6-14-15(7)2)8-4-3-5-9(11(8)13)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyOYGGSXPVHUYWRC-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid?
The IUPAC name of 2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid (CID 163208344) is 2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid is Cc1c(-c2cccc(C(=O)O)c2Cl)cnn1C.
What is the InChIKey of 2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid?
The InChIKey is OYGGSXPVHUYWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7-10(6-14-15(7)2)8-4-3-5-9(11(8)13)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid?
2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid has a molecular weight of 250.69 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 163208344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).