2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid

C11H8Cl2N2O2 — CID 142642830

IUPAC2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid
SMILESCn1ccc(-c2c(Cl)ccc(C(=O)O)c2Cl)n1
InChIInChI=1S/C11H8Cl2N2O2/c1-15-5-4-8(14-15)9-7(12)3-2-6(10(9)13)11(16)17/h2-5H,1H3,(H,16,17)
InChIKeyKKDKMAXJOZIITK-UHFFFAOYSA-N
MW271.10 g/mol
LogP3.09
Rot. Bonds2

About 2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid

2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid (PubChem CID 142642830) has the molecular formula C11H8Cl2N2O2 and a molecular weight of 271.10 g/mol. Its IUPAC name is 2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid
PubChem CID142642830
Molecular FormulaC11H8Cl2N2O2
Molecular Weight271.10 g/mol
Exact Mass270.00
IUPAC Name2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid
SMILESCn1ccc(-c2c(Cl)ccc(C(=O)O)c2Cl)n1
InChIInChI=1S/C11H8Cl2N2O2/c1-15-5-4-8(14-15)9-7(12)3-2-6(10(9)13)11(16)17/h2-5H,1H3,(H,16,17)
InChIKeyKKDKMAXJOZIITK-UHFFFAOYSA-N
XLogP3.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(1-methylpyrazol-3-yl)benzoic acid
CID 10889933
3-(2,6-dichlorophenyl)-1-methylpyrazole
CID 173078305
4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid
CID 103131531
2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid
CID 113371874
2-fluoro-3-(1-methylpyrazol-3-yl)benzoic acid
CID 107957601
sodium;hydride;2,3,4-trichlorobenzoic acid
CID 174433618
2-(1-methylpyrazol-3-yl)-1,3-oxazole-4-carboxylic acid
CID 103122282
5-chloro-2-methylindazole-4-carboxylic acid
CID 105464530
2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid
CID 67554406
3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid
CID 138028787
(2,5-dichlorophenyl)-(1-methylpyrazol-3-yl)methanone
CID 65195527
4-methyl-2-(1-methylpyrazol-3-yl)-1,3-oxazole-5-carboxylic acid
CID 103123488

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid?
The IUPAC name of 2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid (CID 142642830) is 2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid.
What is the SMILES notation for 2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid?
The canonical SMILES for 2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid is Cn1ccc(-c2c(Cl)ccc(C(=O)O)c2Cl)n1.
What is the InChIKey of 2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid?
The InChIKey is KKDKMAXJOZIITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O2/c1-15-5-4-8(14-15)9-7(12)3-2-6(10(9)13)11(16)17/h2-5H,1H3,(H,16,17).
What are the key properties of 2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid?
2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid has a molecular weight of 271.10 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid is sourced from PubChem (CID 142642830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).