1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid

C11H8Cl2N2O2 — CID 14516402

IUPAC1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H8Cl2N2O2/c1-6-4-9(11(16)17)14-15(6)10-3-2-7(12)5-8(10)13/h2-5H,1H3,(H,16,17)
InChIKeyKGCCBXHSOMDSPJ-UHFFFAOYSA-N
MW271.10 g/mol
LogP3.19
Rot. Bonds2

About 1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid

1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid (PubChem CID 14516402) has the molecular formula C11H8Cl2N2O2 and a molecular weight of 271.10 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid
PubChem CID14516402
Molecular FormulaC11H8Cl2N2O2
Molecular Weight271.10 g/mol
Exact Mass270.00
IUPAC Name1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H8Cl2N2O2/c1-6-4-9(11(16)17)14-15(6)10-3-2-7(12)5-8(10)13/h2-5H,1H3,(H,16,17)
InChIKeyKGCCBXHSOMDSPJ-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid (CID 14516402) is 1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid?
The InChIKey is KGCCBXHSOMDSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O2/c1-6-4-9(11(16)17)14-15(6)10-3-2-7(12)5-8(10)13/h2-5H,1H3,(H,16,17).
What are the key properties of 1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid?
1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid has a molecular weight of 271.10 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 14516402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).