N-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine

C14H15ClFN3O2 — CID 167875464

IUPACN-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine
SMILESFc1ccc(OCCNc2ccn(C3COC3)n2)c(Cl)c1
InChIInChI=1S/C14H15ClFN3O2/c15-12-7-10(16)1-2-13(12)21-6-4-17-14-3-5-19(18-14)11-8-20-9-11/h1-3,5,7,11H,4,6,8-9H2,(H,17,18)
InChIKeyCPKCSSNXZCLDDT-UHFFFAOYSA-N
MW311.74 g/mol
LogP2.74
Rot. Bonds6

About N-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine

N-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine (PubChem CID 167875464) has the molecular formula C14H15ClFN3O2 and a molecular weight of 311.74 g/mol. Its IUPAC name is N-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine
PubChem CID167875464
Molecular FormulaC14H15ClFN3O2
Molecular Weight311.74 g/mol
Exact Mass311.08
IUPAC NameN-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine
SMILESFc1ccc(OCCNc2ccn(C3COC3)n2)c(Cl)c1
InChIInChI=1S/C14H15ClFN3O2/c15-12-7-10(16)1-2-13(12)21-6-4-17-14-3-5-19(18-14)11-8-20-9-11/h1-3,5,7,11H,4,6,8-9H2,(H,17,18)
InChIKeyCPKCSSNXZCLDDT-UHFFFAOYSA-N
XLogP2.74
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine?
The IUPAC name of N-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine (CID 167875464) is N-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine.
What is the SMILES notation for N-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine?
The canonical SMILES for N-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine is Fc1ccc(OCCNc2ccn(C3COC3)n2)c(Cl)c1.
What is the InChIKey of N-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine?
The InChIKey is CPKCSSNXZCLDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2/c15-12-7-10(16)1-2-13(12)21-6-4-17-14-3-5-19(18-14)11-8-20-9-11/h1-3,5,7,11H,4,6,8-9H2,(H,17,18).
What are the key properties of N-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine?
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine has a molecular weight of 311.74 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-fluorophenoxy)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine is sourced from PubChem (CID 167875464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).