1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine

C12H13ClFN3O — CID 63878625

IUPAC1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine
SMILESNc1ccn(CCCOc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H13ClFN3O/c13-10-8-9(2-3-11(10)14)18-7-1-5-17-6-4-12(15)16-17/h2-4,6,8H,1,5,7H2,(H2,15,16)
InChIKeyRLYKFZLPQORZQO-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.73
Rot. Bonds5

About 1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine

1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine (PubChem CID 63878625) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine
PubChem CID63878625
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine
SMILESNc1ccn(CCCOc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H13ClFN3O/c13-10-8-9(2-3-11(10)14)18-7-1-5-17-6-4-12(15)16-17/h2-4,6,8H,1,5,7H2,(H2,15,16)
InChIKeyRLYKFZLPQORZQO-UHFFFAOYSA-N
XLogP2.73
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.73
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 1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine?
The IUPAC name of 1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine (CID 63878625) is 1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine.
What is the SMILES notation for 1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine?
The canonical SMILES for 1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine is Nc1ccn(CCCOc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine?
The InChIKey is RLYKFZLPQORZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c13-10-8-9(2-3-11(10)14)18-7-1-5-17-6-4-12(15)16-17/h2-4,6,8H,1,5,7H2,(H2,15,16).
What are the key properties of 1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine?
1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine has a molecular weight of 269.71 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-fluorophenoxy)propyl]pyrazol-3-amine is sourced from PubChem (CID 63878625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).