N'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine

C12H15FN4 — CID 117210967

IUPACN'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine
SMILESNCCCNc1cnn(-c2ccccc2F)c1
InChIInChI=1S/C12H15FN4/c13-11-4-1-2-5-12(11)17-9-10(8-16-17)15-7-3-6-14/h1-2,4-5,8-9,15H,3,6-7,14H2
InChIKeyVQOJAYBKDDWHOD-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.77
Rot. Bonds5

About N'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine

N'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine (PubChem CID 117210967) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is N'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine
PubChem CID117210967
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC NameN'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine
SMILESNCCCNc1cnn(-c2ccccc2F)c1
InChIInChI=1S/C12H15FN4/c13-11-4-1-2-5-12(11)17-9-10(8-16-17)15-7-3-6-14/h1-2,4-5,8-9,15H,3,6-7,14H2
InChIKeyVQOJAYBKDDWHOD-UHFFFAOYSA-N
XLogP1.77
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
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'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine (CID 117210967) is N'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine is NCCCNc1cnn(-c2ccccc2F)c1.
What is the InChIKey of N'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine?
The InChIKey is VQOJAYBKDDWHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c13-11-4-1-2-5-12(11)17-9-10(8-16-17)15-7-3-6-14/h1-2,4-5,8-9,15H,3,6-7,14H2.
What are the key properties of N'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine?
N'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine has a molecular weight of 234.28 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2-fluorophenyl)pyrazol-4-yl]propane-1,3-diamine is sourced from PubChem (CID 117210967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).