1-(difluoromethyl)pyrazole-4-carbonyl chloride

C5H3ClF2N2O — CID 122240378

IUPAC1-(difluoromethyl)pyrazole-4-carbonyl chloride
SMILESO=C(Cl)c1cnn(C(F)F)c1
InChIInChI=1S/C5H3ClF2N2O/c6-4(11)3-1-9-10(2-3)5(7)8/h1-2,5H
InChIKeyMYYZVMOPKZJPSN-UHFFFAOYSA-N
MW180.54 g/mol
LogP1.66
Rot. Bonds2

About 1-(difluoromethyl)pyrazole-4-carbonyl chloride

1-(difluoromethyl)pyrazole-4-carbonyl chloride (PubChem CID 122240378) has the molecular formula C5H3ClF2N2O and a molecular weight of 180.54 g/mol. Its IUPAC name is 1-(difluoromethyl)pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-(difluoromethyl)pyrazole-4-carbonyl chloride
PubChem CID122240378
Molecular FormulaC5H3ClF2N2O
Molecular Weight180.54 g/mol
Exact Mass179.99
IUPAC Name1-(difluoromethyl)pyrazole-4-carbonyl chloride
SMILESO=C(Cl)c1cnn(C(F)F)c1
InChIInChI=1S/C5H3ClF2N2O/c6-4(11)3-1-9-10(2-3)5(7)8/h1-2,5H
InChIKeyMYYZVMOPKZJPSN-UHFFFAOYSA-N
XLogP1.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.54
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)pyrazole-4-carbonyl chloride?
The IUPAC name of 1-(difluoromethyl)pyrazole-4-carbonyl chloride (CID 122240378) is 1-(difluoromethyl)pyrazole-4-carbonyl chloride.
What is the SMILES notation for 1-(difluoromethyl)pyrazole-4-carbonyl chloride?
The canonical SMILES for 1-(difluoromethyl)pyrazole-4-carbonyl chloride is O=C(Cl)c1cnn(C(F)F)c1.
What is the InChIKey of 1-(difluoromethyl)pyrazole-4-carbonyl chloride?
The InChIKey is MYYZVMOPKZJPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClF2N2O/c6-4(11)3-1-9-10(2-3)5(7)8/h1-2,5H.
What are the key properties of 1-(difluoromethyl)pyrazole-4-carbonyl chloride?
1-(difluoromethyl)pyrazole-4-carbonyl chloride has a molecular weight of 180.54 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)pyrazole-4-carbonyl chloride is sourced from PubChem (CID 122240378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).