3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole

C6H5F4N3O2 — CID 59173015

IUPAC3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole
SMILESCn1nc(C(F)F)c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C6H5F4N3O2/c1-12-4(6(9)10)3(13(14)15)2(11-12)5(7)8/h5-6H,1H3
InChIKeyZCMRTZKPAOABLP-UHFFFAOYSA-N
MW227.12 g/mol
LogP2.20
Rot. Bonds3

About 3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole

3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole (PubChem CID 59173015) has the molecular formula C6H5F4N3O2 and a molecular weight of 227.12 g/mol. Its IUPAC name is 3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole
PubChem CID59173015
Molecular FormulaC6H5F4N3O2
Molecular Weight227.12 g/mol
Exact Mass227.03
IUPAC Name3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole
SMILESCn1nc(C(F)F)c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C6H5F4N3O2/c1-12-4(6(9)10)3(13(14)15)2(11-12)5(7)8/h5-6H,1H3
InChIKeyZCMRTZKPAOABLP-UHFFFAOYSA-N
XLogP2.20
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.12
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole?
The IUPAC name of 3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole (CID 59173015) is 3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole.
What is the SMILES notation for 3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole?
The canonical SMILES for 3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole is Cn1nc(C(F)F)c([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole?
The InChIKey is ZCMRTZKPAOABLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F4N3O2/c1-12-4(6(9)10)3(13(14)15)2(11-12)5(7)8/h5-6H,1H3.
What are the key properties of 3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole?
3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole has a molecular weight of 227.12 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(difluoromethyl)-1-methyl-4-nitropyrazole is sourced from PubChem (CID 59173015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).