3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine

C9H12F2N4O2 — CID 58464978

IUPAC3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(F)(F)C1
InChIInChI=1S/C9H12F2N4O2/c1-13-8(7(5-12-13)15(16)17)14-4-2-3-9(10,11)6-14/h5H,2-4,6H2,1H3
InChIKeyCXNTVQJXHZLQTO-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.56
Rot. Bonds2

About 3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine

3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine (PubChem CID 58464978) has the molecular formula C9H12F2N4O2 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine.

Molecular Properties

Compound Name3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
PubChem CID58464978
Molecular FormulaC9H12F2N4O2
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Name3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(F)(F)C1
InChIInChI=1S/C9H12F2N4O2/c1-13-8(7(5-12-13)15(16)17)14-4-2-3-9(10,11)6-14/h5H,2-4,6H2,1H3
InChIKeyCXNTVQJXHZLQTO-UHFFFAOYSA-N
XLogP1.56
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.56
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 3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine?
The IUPAC name of 3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine (CID 58464978) is 3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine.
What is the SMILES notation for 3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine?
The canonical SMILES for 3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine is Cn1ncc([N+](=O)[O-])c1N1CCCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine?
The InChIKey is CXNTVQJXHZLQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O2/c1-13-8(7(5-12-13)15(16)17)14-4-2-3-9(10,11)6-14/h5H,2-4,6H2,1H3.
What are the key properties of 3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine?
3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine has a molecular weight of 246.22 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine is sourced from PubChem (CID 58464978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).