4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride

C5H3ClF2N2O — CID 151077741

IUPAC4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride
SMILESO=C(Cl)c1[nH]ncc1C(F)F
InChIInChI=1S/C5H3ClF2N2O/c6-4(11)3-2(5(7)8)1-9-10-3/h1,5H,(H,9,10)
InChIKeyMJLUUICFPBNVJV-UHFFFAOYSA-N
MW180.54 g/mol
LogP1.73
Rot. Bonds2

About 4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride

4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride (PubChem CID 151077741) has the molecular formula C5H3ClF2N2O and a molecular weight of 180.54 g/mol. Its IUPAC name is 4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride
PubChem CID151077741
Molecular FormulaC5H3ClF2N2O
Molecular Weight180.54 g/mol
Exact Mass179.99
IUPAC Name4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride
SMILESO=C(Cl)c1[nH]ncc1C(F)F
InChIInChI=1S/C5H3ClF2N2O/c6-4(11)3-2(5(7)8)1-9-10-3/h1,5H,(H,9,10)
InChIKeyMJLUUICFPBNVJV-UHFFFAOYSA-N
XLogP1.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.54
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride?
The IUPAC name of 4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride (CID 151077741) is 4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride.
What is the SMILES notation for 4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride?
The canonical SMILES for 4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride is O=C(Cl)c1[nH]ncc1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride?
The InChIKey is MJLUUICFPBNVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClF2N2O/c6-4(11)3-2(5(7)8)1-9-10-3/h1,5H,(H,9,10).
What are the key properties of 4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride?
4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride has a molecular weight of 180.54 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1H-pyrazole-5-carbonyl chloride is sourced from PubChem (CID 151077741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).