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

C6H5ClF2N2O2 — CID 66685048

IUPAC3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(C(F)(F)Cl)c1C(=O)O
InChIInChI=1S/C6H5ClF2N2O2/c1-2-3(5(12)13)4(11-10-2)6(7,8)9/h1H3,(H,10,11)(H,12,13)
InChIKeyJKIBCUBDWMUBAN-UHFFFAOYSA-N
MW210.57 g/mol
LogP1.70
Rot. Bonds2

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

3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 66685048) has the molecular formula C6H5ClF2N2O2 and a molecular weight of 210.57 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID66685048
Molecular FormulaC6H5ClF2N2O2
Molecular Weight210.57 g/mol
Exact Mass210.00
IUPAC Name3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(C(F)(F)Cl)c1C(=O)O
InChIInChI=1S/C6H5ClF2N2O2/c1-2-3(5(12)13)4(11-10-2)6(7,8)9/h1H3,(H,10,11)(H,12,13)
InChIKeyJKIBCUBDWMUBAN-UHFFFAOYSA-N
XLogP1.70
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.57
LogP ≤ 51.70
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-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid (CID 66685048) is 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(C(F)(F)Cl)c1C(=O)O.
What is the InChIKey of 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is JKIBCUBDWMUBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF2N2O2/c1-2-3(5(12)13)4(11-10-2)6(7,8)9/h1H3,(H,10,11)(H,12,13).
What are the key properties of 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 210.57 g/mol, XLogP of 1.70, 2 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-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 66685048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).