1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid

C12H10Cl2N2O2 — CID 1491384

IUPAC1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1C(=O)O
InChIInChI=1S/C12H10Cl2N2O2/c1-6-11(12(17)18)7(2)16(15-6)8-3-4-9(13)10(14)5-8/h3-5H,1-2H3,(H,17,18)
InChIKeyZCTOHBFEFKORRJ-UHFFFAOYSA-N
MW285.13 g/mol
LogP3.49
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid

1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 1491384) has the molecular formula C12H10Cl2N2O2 and a molecular weight of 285.13 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID1491384
Molecular FormulaC12H10Cl2N2O2
Molecular Weight285.13 g/mol
Exact Mass284.01
IUPAC Name1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1C(=O)O
InChIInChI=1S/C12H10Cl2N2O2/c1-6-11(12(17)18)7(2)16(15-6)8-3-4-9(13)10(14)5-8/h3-5H,1-2H3,(H,17,18)
InChIKeyZCTOHBFEFKORRJ-UHFFFAOYSA-N
XLogP3.49
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid (CID 1491384) is 1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1C(=O)O.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is ZCTOHBFEFKORRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2/c1-6-11(12(17)18)7(2)16(15-6)8-3-4-9(13)10(14)5-8/h3-5H,1-2H3,(H,17,18).
What are the key properties of 1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid?
1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 285.13 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 1491384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).