1-methyl-3-nitro-5-(trifluoromethyl)pyrazole

C5H4F3N3O2 — CID 25247837

IUPAC1-methyl-3-nitro-5-(trifluoromethyl)pyrazole
SMILESCn1nc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C5H4F3N3O2/c1-10-3(5(6,7)8)2-4(9-10)11(12)13/h2H,1H3
InChIKeyVEGFQBHWVRXRMW-UHFFFAOYSA-N
MW195.10 g/mol
LogP1.35
Rot. Bonds1

About 1-methyl-3-nitro-5-(trifluoromethyl)pyrazole

1-methyl-3-nitro-5-(trifluoromethyl)pyrazole (PubChem CID 25247837) has the molecular formula C5H4F3N3O2 and a molecular weight of 195.10 g/mol. Its IUPAC name is 1-methyl-3-nitro-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-3-nitro-5-(trifluoromethyl)pyrazole
PubChem CID25247837
Molecular FormulaC5H4F3N3O2
Molecular Weight195.10 g/mol
Exact Mass195.03
IUPAC Name1-methyl-3-nitro-5-(trifluoromethyl)pyrazole
SMILESCn1nc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C5H4F3N3O2/c1-10-3(5(6,7)8)2-4(9-10)11(12)13/h2H,1H3
InChIKeyVEGFQBHWVRXRMW-UHFFFAOYSA-N
XLogP1.35
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 51.35
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-methyl-3-nitro-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-3-nitro-5-(trifluoromethyl)pyrazole (CID 25247837) is 1-methyl-3-nitro-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-3-nitro-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-3-nitro-5-(trifluoromethyl)pyrazole is Cn1nc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-methyl-3-nitro-5-(trifluoromethyl)pyrazole?
The InChIKey is VEGFQBHWVRXRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O2/c1-10-3(5(6,7)8)2-4(9-10)11(12)13/h2H,1H3.
What are the key properties of 1-methyl-3-nitro-5-(trifluoromethyl)pyrazole?
1-methyl-3-nitro-5-(trifluoromethyl)pyrazole has a molecular weight of 195.10 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitro-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 25247837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).