4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid

C6H6Cl2N2O2 — CID 82395220

IUPAC4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(CCl)c(Cl)c1C(=O)O
InChIInChI=1S/C6H6Cl2N2O2/c1-10-5(6(11)12)4(8)3(2-7)9-10/h2H2,1H3,(H,11,12)
InChIKeyDCUWPLOPJBIARM-UHFFFAOYSA-N
MW209.03 g/mol
LogP1.51
Rot. Bonds2

About 4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid

4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 82395220) has the molecular formula C6H6Cl2N2O2 and a molecular weight of 209.03 g/mol. Its IUPAC name is 4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid
PubChem CID82395220
Molecular FormulaC6H6Cl2N2O2
Molecular Weight209.03 g/mol
Exact Mass207.98
IUPAC Name4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(CCl)c(Cl)c1C(=O)O
InChIInChI=1S/C6H6Cl2N2O2/c1-10-5(6(11)12)4(8)3(2-7)9-10/h2H2,1H3,(H,11,12)
InChIKeyDCUWPLOPJBIARM-UHFFFAOYSA-N
XLogP1.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.03
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid (CID 82395220) is 4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid is Cn1nc(CCl)c(Cl)c1C(=O)O.
What is the InChIKey of 4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is DCUWPLOPJBIARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2N2O2/c1-10-5(6(11)12)4(8)3(2-7)9-10/h2H2,1H3,(H,11,12).
What are the key properties of 4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid?
4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 209.03 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(chloromethyl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 82395220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).