5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride

C5H2Cl2F2N2O — CID 150609026

IUPAC5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride
SMILESO=C(Cl)c1cn[nH]c1C(F)(F)Cl
InChIInChI=1S/C5H2Cl2F2N2O/c6-4(12)2-1-10-11-3(2)5(7,8)9/h1H,(H,10,11)
InChIKeyITMKQFCOYWAWTP-UHFFFAOYSA-N
MW214.99 g/mol
LogP2.08
Rot. Bonds2

About 5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride

5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride (PubChem CID 150609026) has the molecular formula C5H2Cl2F2N2O and a molecular weight of 214.99 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride
PubChem CID150609026
Molecular FormulaC5H2Cl2F2N2O
Molecular Weight214.99 g/mol
Exact Mass213.95
IUPAC Name5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride
SMILESO=C(Cl)c1cn[nH]c1C(F)(F)Cl
InChIInChI=1S/C5H2Cl2F2N2O/c6-4(12)2-1-10-11-3(2)5(7,8)9/h1H,(H,10,11)
InChIKeyITMKQFCOYWAWTP-UHFFFAOYSA-N
XLogP2.08
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.99
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride?
The IUPAC name of 5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride (CID 150609026) is 5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride.
What is the SMILES notation for 5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride?
The canonical SMILES for 5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride is O=C(Cl)c1cn[nH]c1C(F)(F)Cl.
What is the InChIKey of 5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride?
The InChIKey is ITMKQFCOYWAWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Cl2F2N2O/c6-4(12)2-1-10-11-3(2)5(7,8)9/h1H,(H,10,11).
What are the key properties of 5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride?
5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride has a molecular weight of 214.99 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(difluoro)methyl]-1H-pyrazole-4-carbonyl chloride is sourced from PubChem (CID 150609026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).