N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine

C13H17FN4 — CID 83128228

IUPACN-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(C)nc1-c1ccc(F)cn1
InChIInChI=1S/C13H17FN4/c1-3-6-15-7-10-9-18(2)17-13(10)12-5-4-11(14)8-16-12/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyYYUPPOLCXKQWKV-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.12
Rot. Bonds5

About N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine

N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 83128228) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID83128228
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC NameN-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(C)nc1-c1ccc(F)cn1
InChIInChI=1S/C13H17FN4/c1-3-6-15-7-10-9-18(2)17-13(10)12-5-4-11(14)8-16-12/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyYYUPPOLCXKQWKV-UHFFFAOYSA-N
XLogP2.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine (CID 83128228) is N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(C)nc1-c1ccc(F)cn1.
What is the InChIKey of N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is YYUPPOLCXKQWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-3-6-15-7-10-9-18(2)17-13(10)12-5-4-11(14)8-16-12/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 248.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 83128228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).