4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole

C5H5ClF2N2O — CID 90720157

IUPAC4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole
SMILESFC(F)Oc1[nH]ncc1CCl
InChIInChI=1S/C5H5ClF2N2O/c6-1-3-2-9-10-4(3)11-5(7)8/h2,5H,1H2,(H,9,10)
InChIKeyXQVNLZWMSVMQBJ-UHFFFAOYSA-N
MW182.56 g/mol
LogP1.75
Rot. Bonds3

About 4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole

4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole (PubChem CID 90720157) has the molecular formula C5H5ClF2N2O and a molecular weight of 182.56 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole
PubChem CID90720157
Molecular FormulaC5H5ClF2N2O
Molecular Weight182.56 g/mol
Exact Mass182.01
IUPAC Name4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole
SMILESFC(F)Oc1[nH]ncc1CCl
InChIInChI=1S/C5H5ClF2N2O/c6-1-3-2-9-10-4(3)11-5(7)8/h2,5H,1H2,(H,9,10)
InChIKeyXQVNLZWMSVMQBJ-UHFFFAOYSA-N
XLogP1.75
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.56
LogP ≤ 51.75
H-Bond Donors ≤ 51
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 4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole?
The IUPAC name of 4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole (CID 90720157) is 4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole.
What is the SMILES notation for 4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole?
The canonical SMILES for 4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole is FC(F)Oc1[nH]ncc1CCl.
What is the InChIKey of 4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole?
The InChIKey is XQVNLZWMSVMQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF2N2O/c6-1-3-2-9-10-4(3)11-5(7)8/h2,5H,1H2,(H,9,10).
What are the key properties of 4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole?
4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole has a molecular weight of 182.56 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole is sourced from PubChem (CID 90720157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).