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

C5H5F2N3O2 — CID 146680273

IUPAC1-(difluoromethyl)-3-methyl-5-nitropyrazole
SMILESCc1cc([N+](=O)[O-])n(C(F)F)n1
InChIInChI=1S/C5H5F2N3O2/c1-3-2-4(10(11)12)9(8-3)5(6)7/h2,5H,1H3
InChIKeyFKBJQYYUHKNNCA-UHFFFAOYSA-N
MW177.11 g/mol
LogP1.49
Rot. Bonds2

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

1-(difluoromethyl)-3-methyl-5-nitropyrazole (PubChem CID 146680273) has the molecular formula C5H5F2N3O2 and a molecular weight of 177.11 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-methyl-5-nitropyrazole.

Molecular Properties

Compound Name1-(difluoromethyl)-3-methyl-5-nitropyrazole
PubChem CID146680273
Molecular FormulaC5H5F2N3O2
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Name1-(difluoromethyl)-3-methyl-5-nitropyrazole
SMILESCc1cc([N+](=O)[O-])n(C(F)F)n1
InChIInChI=1S/C5H5F2N3O2/c1-3-2-4(10(11)12)9(8-3)5(6)7/h2,5H,1H3
InChIKeyFKBJQYYUHKNNCA-UHFFFAOYSA-N
XLogP1.49
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 51.49
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 1-(difluoromethyl)-3-methyl-5-nitropyrazole?
The IUPAC name of 1-(difluoromethyl)-3-methyl-5-nitropyrazole (CID 146680273) is 1-(difluoromethyl)-3-methyl-5-nitropyrazole.
What is the SMILES notation for 1-(difluoromethyl)-3-methyl-5-nitropyrazole?
The canonical SMILES for 1-(difluoromethyl)-3-methyl-5-nitropyrazole is Cc1cc([N+](=O)[O-])n(C(F)F)n1.
What is the InChIKey of 1-(difluoromethyl)-3-methyl-5-nitropyrazole?
The InChIKey is FKBJQYYUHKNNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N3O2/c1-3-2-4(10(11)12)9(8-3)5(6)7/h2,5H,1H3.
What are the key properties of 1-(difluoromethyl)-3-methyl-5-nitropyrazole?
1-(difluoromethyl)-3-methyl-5-nitropyrazole has a molecular weight of 177.11 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-methyl-5-nitropyrazole is sourced from PubChem (CID 146680273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).