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

C6H5ClF2N2O — CID 87813993

IUPAC3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride
SMILESCc1[nH]nc(C(F)F)c1C(=O)Cl
InChIInChI=1S/C6H5ClF2N2O/c1-2-3(5(7)12)4(6(8)9)11-10-2/h6H,1H3,(H,10,11)
InChIKeyBGUPNIBZAIQAEU-UHFFFAOYSA-N
MW194.57 g/mol
LogP2.03
Rot. Bonds2

About 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride

3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride (PubChem CID 87813993) has the molecular formula C6H5ClF2N2O and a molecular weight of 194.57 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride
PubChem CID87813993
Molecular FormulaC6H5ClF2N2O
Molecular Weight194.57 g/mol
Exact Mass194.01
IUPAC Name3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride
SMILESCc1[nH]nc(C(F)F)c1C(=O)Cl
InChIInChI=1S/C6H5ClF2N2O/c1-2-3(5(7)12)4(6(8)9)11-10-2/h6H,1H3,(H,10,11)
InChIKeyBGUPNIBZAIQAEU-UHFFFAOYSA-N
XLogP2.03
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.57
LogP ≤ 52.03
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 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride?
The IUPAC name of 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride (CID 87813993) is 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride.
What is the SMILES notation for 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride?
The canonical SMILES for 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride is Cc1[nH]nc(C(F)F)c1C(=O)Cl.
What is the InChIKey of 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride?
The InChIKey is BGUPNIBZAIQAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF2N2O/c1-2-3(5(7)12)4(6(8)9)11-10-2/h6H,1H3,(H,10,11).
What are the key properties of 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride?
3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride has a molecular weight of 194.57 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonyl chloride is sourced from PubChem (CID 87813993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).