1-[3-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine

C12H13Cl2N3O — CID 63310933

IUPAC1-[3-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine
SMILESNc1ccn(CCCOc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H13Cl2N3O/c13-9-2-3-11(10(14)8-9)18-7-1-5-17-6-4-12(15)16-17/h2-4,6,8H,1,5,7H2,(H2,15,16)
InChIKeyCGMAOURTTZITJA-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.24
Rot. Bonds5

About 1-[3-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine

1-[3-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine (PubChem CID 63310933) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 1-[3-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[3-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine
PubChem CID63310933
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name1-[3-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine
SMILESNc1ccn(CCCOc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H13Cl2N3O/c13-9-2-3-11(10(14)8-9)18-7-1-5-17-6-4-12(15)16-17/h2-4,6,8H,1,5,7H2,(H2,15,16)
InChIKeyCGMAOURTTZITJA-UHFFFAOYSA-N
XLogP3.24
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.24
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-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine?
The IUPAC name of 1-[3-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine (CID 63310933) is 1-[3-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine.
What is the SMILES notation for 1-[3-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine?
The canonical SMILES for 1-[3-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine is Nc1ccn(CCCOc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-[3-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine?
The InChIKey is CGMAOURTTZITJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c13-9-2-3-11(10(14)8-9)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-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine?
1-[3-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine has a molecular weight of 286.16 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dichlorophenoxy)propyl]pyrazol-3-amine is sourced from PubChem (CID 63310933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).