1-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole

C7H10FN3O2 — CID 118262391

IUPAC1-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(CCF)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H10FN3O2/c1-5-7(11(12)13)6(2)10(9-5)4-3-8/h3-4H2,1-2H3
InChIKeyPXHCTIXVTFJEAT-UHFFFAOYSA-N
MW187.17 g/mol
LogP1.38
Rot. Bonds3

About 1-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole

1-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole (PubChem CID 118262391) has the molecular formula C7H10FN3O2 and a molecular weight of 187.17 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole
PubChem CID118262391
Molecular FormulaC7H10FN3O2
Molecular Weight187.17 g/mol
Exact Mass187.08
IUPAC Name1-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(CCF)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H10FN3O2/c1-5-7(11(12)13)6(2)10(9-5)4-3-8/h3-4H2,1-2H3
InChIKeyPXHCTIXVTFJEAT-UHFFFAOYSA-N
XLogP1.38
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 51.38
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-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole (CID 118262391) is 1-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole is Cc1nn(CCF)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole?
The InChIKey is PXHCTIXVTFJEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O2/c1-5-7(11(12)13)6(2)10(9-5)4-3-8/h3-4H2,1-2H3.
What are the key properties of 1-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole?
1-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole has a molecular weight of 187.17 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 118262391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).