5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole

C5H4ClF2N3O2 — CID 146680283

IUPAC5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1cc(CCl)n(C(F)F)n1
InChIInChI=1S/C5H4ClF2N3O2/c6-2-3-1-4(11(12)13)9-10(3)5(7)8/h1,5H,2H2
InChIKeySCELMDWSMPAURF-UHFFFAOYSA-N
MW211.56 g/mol
LogP1.93
Rot. Bonds3

About 5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole

5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole (PubChem CID 146680283) has the molecular formula C5H4ClF2N3O2 and a molecular weight of 211.56 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole
PubChem CID146680283
Molecular FormulaC5H4ClF2N3O2
Molecular Weight211.56 g/mol
Exact Mass211.00
IUPAC Name5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1cc(CCl)n(C(F)F)n1
InChIInChI=1S/C5H4ClF2N3O2/c6-2-3-1-4(11(12)13)9-10(3)5(7)8/h1,5H,2H2
InChIKeySCELMDWSMPAURF-UHFFFAOYSA-N
XLogP1.93
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.56
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole?
The IUPAC name of 5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole (CID 146680283) is 5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole.
What is the SMILES notation for 5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole?
The canonical SMILES for 5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole is O=[N+]([O-])c1cc(CCl)n(C(F)F)n1.
What is the InChIKey of 5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole?
The InChIKey is SCELMDWSMPAURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF2N3O2/c6-2-3-1-4(11(12)13)9-10(3)5(7)8/h1,5H,2H2.
What are the key properties of 5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole?
5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole has a molecular weight of 211.56 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(difluoromethyl)-3-nitropyrazole is sourced from PubChem (CID 146680283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).