N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine

C12H14FN3O — CID 75450237

IUPACN-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine
SMILESCn1cc(NCCOc2ccc(F)cc2)cn1
InChIInChI=1S/C12H14FN3O/c1-16-9-11(8-15-16)14-6-7-17-12-4-2-10(13)3-5-12/h2-5,8-9,14H,6-7H2,1H3
InChIKeyYKINJNXDJMKCNP-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.05
Rot. Bonds5

About N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine

N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine (PubChem CID 75450237) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine
PubChem CID75450237
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC NameN-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine
SMILESCn1cc(NCCOc2ccc(F)cc2)cn1
InChIInChI=1S/C12H14FN3O/c1-16-9-11(8-15-16)14-6-7-17-12-4-2-10(13)3-5-12/h2-5,8-9,14H,6-7H2,1H3
InChIKeyYKINJNXDJMKCNP-UHFFFAOYSA-N
XLogP2.05
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.05
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-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine?
The IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine (CID 75450237) is N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine?
The canonical SMILES for N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine is Cn1cc(NCCOc2ccc(F)cc2)cn1.
What is the InChIKey of N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine?
The InChIKey is YKINJNXDJMKCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-16-9-11(8-15-16)14-6-7-17-12-4-2-10(13)3-5-12/h2-5,8-9,14H,6-7H2,1H3.
What are the key properties of N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine?
N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine has a molecular weight of 235.26 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 75450237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).