3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid

C6H4Cl2F2N2O2 — CID 67796876

IUPAC3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)Cl)n[nH]c1CCl
InChIInChI=1S/C6H4Cl2F2N2O2/c7-1-2-3(5(13)14)4(12-11-2)6(8,9)10/h1H2,(H,11,12)(H,13,14)
InChIKeyDTCJTDAFQUTHBX-UHFFFAOYSA-N
MW245.01 g/mol
LogP2.13
Rot. Bonds3

About 3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid

3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 67796876) has the molecular formula C6H4Cl2F2N2O2 and a molecular weight of 245.01 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid
PubChem CID67796876
Molecular FormulaC6H4Cl2F2N2O2
Molecular Weight245.01 g/mol
Exact Mass243.96
IUPAC Name3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)Cl)n[nH]c1CCl
InChIInChI=1S/C6H4Cl2F2N2O2/c7-1-2-3(5(13)14)4(12-11-2)6(8,9)10/h1H2,(H,11,12)(H,13,14)
InChIKeyDTCJTDAFQUTHBX-UHFFFAOYSA-N
XLogP2.13
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.01
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid (CID 67796876) is 3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1c(C(F)(F)Cl)n[nH]c1CCl.
What is the InChIKey of 3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is DTCJTDAFQUTHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2F2N2O2/c7-1-2-3(5(13)14)4(12-11-2)6(8,9)10/h1H2,(H,11,12)(H,13,14).
What are the key properties of 3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid?
3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 245.01 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-5-(chloromethyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 67796876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).