3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine

C4H7FN3+ — CID 155388933

IUPAC3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine
SMILESC[n+]1[nH]cc(N)c1F
InChIInChI=1S/C4H6FN3/c1-8-4(5)3(6)2-7-8/h2H,6H2,1H3/p+1
InChIKeySMPISPATBKPAIE-UHFFFAOYSA-O
MW116.12 g/mol
LogP-0.44
Rot. Bonds

About 3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine

3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine (PubChem CID 155388933) has the molecular formula C4H7FN3+ and a molecular weight of 116.12 g/mol. Its IUPAC name is 3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine.

Molecular Properties

Compound Name3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine
PubChem CID155388933
Molecular FormulaC4H7FN3+
Molecular Weight116.12 g/mol
Exact Mass116.06
IUPAC Name3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine
SMILESC[n+]1[nH]cc(N)c1F
InChIInChI=1S/C4H6FN3/c1-8-4(5)3(6)2-7-8/h2H,6H2,1H3/p+1
InChIKeySMPISPATBKPAIE-UHFFFAOYSA-O
XLogP-0.44
TPSA45.69 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine?
The IUPAC name of 3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine (CID 155388933) is 3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine.
What is the SMILES notation for 3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine?
The canonical SMILES for 3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine is C[n+]1[nH]cc(N)c1F.
What is the InChIKey of 3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine?
The InChIKey is SMPISPATBKPAIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6FN3/c1-8-4(5)3(6)2-7-8/h2H,6H2,1H3/p+1.
What are the key properties of 3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine?
3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine has a molecular weight of 116.12 g/mol, XLogP of -0.44, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-1H-pyrazol-2-ium-4-amine is sourced from PubChem (CID 155388933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).