(3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide

C8H12BF3N3O2- — CID 82702242

IUPAC(3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide
SMILESCCc1nn(C[B-](F)(F)F)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C8H12BF3N3O2/c1-3-6-8(15(16)17)7(4-2)14(13-6)5-9(10,11)12/h3-5H2,1-2H3/q-1
InChIKeyISLQOUAXMXUUTH-UHFFFAOYSA-N
MW250.01 g/mol
LogP2.30
Rot. Bonds5

About (3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide

(3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide (PubChem CID 82702242) has the molecular formula C8H12BF3N3O2- and a molecular weight of 250.01 g/mol. Its IUPAC name is (3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide
PubChem CID82702242
Molecular FormulaC8H12BF3N3O2-
Molecular Weight250.01 g/mol
Exact Mass250.10
IUPAC Name(3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide
SMILESCCc1nn(C[B-](F)(F)F)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C8H12BF3N3O2/c1-3-6-8(15(16)17)7(4-2)14(13-6)5-9(10,11)12/h3-5H2,1-2H3/q-1
InChIKeyISLQOUAXMXUUTH-UHFFFAOYSA-N
XLogP2.30
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.01
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 (3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide?
The IUPAC name of (3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide (CID 82702242) is (3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for (3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide is CCc1nn(C[B-](F)(F)F)c(CC)c1[N+](=O)[O-].
What is the InChIKey of (3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide?
The InChIKey is ISLQOUAXMXUUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BF3N3O2/c1-3-6-8(15(16)17)7(4-2)14(13-6)5-9(10,11)12/h3-5H2,1-2H3/q-1.
What are the key properties of (3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide?
(3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide has a molecular weight of 250.01 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diethyl-4-nitropyrazol-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 82702242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).