5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole

C8H11FN4O2 — CID 58464854

IUPAC5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1N1CC[C@@H](F)C1
InChIInChI=1S/C8H11FN4O2/c1-11-8(7(4-10-11)13(14)15)12-3-2-6(9)5-12/h4,6H,2-3,5H2,1H3/t6-/m1/s1
InChIKeyLFSPFHXQLKUPEI-ZCFIWIBFSA-N
MW214.20 g/mol
LogP0.88
Rot. Bonds2

About 5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole

5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole (PubChem CID 58464854) has the molecular formula C8H11FN4O2 and a molecular weight of 214.20 g/mol. Its IUPAC name is 5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole
PubChem CID58464854
Molecular FormulaC8H11FN4O2
Molecular Weight214.20 g/mol
Exact Mass214.09
IUPAC Name5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1N1CC[C@@H](F)C1
InChIInChI=1S/C8H11FN4O2/c1-11-8(7(4-10-11)13(14)15)12-3-2-6(9)5-12/h4,6H,2-3,5H2,1H3/t6-/m1/s1
InChIKeyLFSPFHXQLKUPEI-ZCFIWIBFSA-N
XLogP0.88
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole?
The IUPAC name of 5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole (CID 58464854) is 5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole.
What is the SMILES notation for 5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole?
The canonical SMILES for 5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole is Cn1ncc([N+](=O)[O-])c1N1CC[C@@H](F)C1.
What is the InChIKey of 5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole?
The InChIKey is LFSPFHXQLKUPEI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H11FN4O2/c1-11-8(7(4-10-11)13(14)15)12-3-2-6(9)5-12/h4,6H,2-3,5H2,1H3/t6-/m1/s1.
What are the key properties of 5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole?
5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole has a molecular weight of 214.20 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-4-nitropyrazole is sourced from PubChem (CID 58464854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).