1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid

C13H12Cl2N2O2 — CID 43324452

IUPAC1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(Cl)cc2Cl)cc1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2/c1-7(2)12-9(13(18)19)6-17(16-12)11-4-3-8(14)5-10(11)15/h3-7H,1-2H3,(H,18,19)
InChIKeyILGCSQWWYWRKJC-UHFFFAOYSA-N
MW299.16 g/mol
LogP4.00
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid

1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 43324452) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID43324452
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(Cl)cc2Cl)cc1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2/c1-7(2)12-9(13(18)19)6-17(16-12)11-4-3-8(14)5-10(11)15/h3-7H,1-2H3,(H,18,19)
InChIKeyILGCSQWWYWRKJC-UHFFFAOYSA-N
XLogP4.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dichlorophenyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid
CID 43324453
ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 28811433
1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 163320560
5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole
CID 66020734
5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43328191
N-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-2-hydroxypropanamide
CID 122145027
1-(4-chloro-2-propan-2-ylphenyl)imidazole-4-carboxylic acid
CID 134530736
5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid
CID 62352145
1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid
CID 81256905
2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carboxylic acid
CID 143723671
4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 116818670
methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate
CID 63460052

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid (CID 43324452) is 1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid is CC(C)c1nn(-c2ccc(Cl)cc2Cl)cc1C(=O)O.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is ILGCSQWWYWRKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-7(2)12-9(13(18)19)6-17(16-12)11-4-3-8(14)5-10(11)15/h3-7H,1-2H3,(H,18,19).
What are the key properties of 1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid?
1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 299.16 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43324452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).