3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine

C13H16FN3 — CID 105423514

IUPAC3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1[nH]ncc1-c1ccccc1F
InChIInChI=1S/C13H16FN3/c1-15-8-4-7-13-11(9-16-17-13)10-5-2-3-6-12(10)14/h2-3,5-6,9,15H,4,7-8H2,1H3,(H,16,17)
InChIKeyVAKHPKWXUSGGSO-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.37
Rot. Bonds5

About 3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine

3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine (PubChem CID 105423514) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine
PubChem CID105423514
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1[nH]ncc1-c1ccccc1F
InChIInChI=1S/C13H16FN3/c1-15-8-4-7-13-11(9-16-17-13)10-5-2-3-6-12(10)14/h2-3,5-6,9,15H,4,7-8H2,1H3,(H,16,17)
InChIKeyVAKHPKWXUSGGSO-UHFFFAOYSA-N
XLogP2.37
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine (CID 105423514) is 3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine is CNCCCc1[nH]ncc1-c1ccccc1F.
What is the InChIKey of 3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine?
The InChIKey is VAKHPKWXUSGGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-15-8-4-7-13-11(9-16-17-13)10-5-2-3-6-12(10)14/h2-3,5-6,9,15H,4,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine?
3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine has a molecular weight of 233.29 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 105423514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).