1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine

C14H18ClN3O — CID 63311196

IUPAC1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine
SMILESCc1cc(Cl)cc(C)c1OCCCn1ccc(N)n1
InChIInChI=1S/C14H18ClN3O/c1-10-8-12(15)9-11(2)14(10)19-7-3-5-18-6-4-13(16)17-18/h4,6,8-9H,3,5,7H2,1-2H3,(H2,16,17)
InChIKeyKGWCYZOXFPCGLP-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.20
Rot. Bonds5

About 1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine

1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine (PubChem CID 63311196) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine
PubChem CID63311196
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine
SMILESCc1cc(Cl)cc(C)c1OCCCn1ccc(N)n1
InChIInChI=1S/C14H18ClN3O/c1-10-8-12(15)9-11(2)14(10)19-7-3-5-18-6-4-13(16)17-18/h4,6,8-9H,3,5,7H2,1-2H3,(H2,16,17)
InChIKeyKGWCYZOXFPCGLP-UHFFFAOYSA-N
XLogP3.20
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.20
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-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine?
The IUPAC name of 1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine (CID 63311196) is 1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine.
What is the SMILES notation for 1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine?
The canonical SMILES for 1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine is Cc1cc(Cl)cc(C)c1OCCCn1ccc(N)n1.
What is the InChIKey of 1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine?
The InChIKey is KGWCYZOXFPCGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-10-8-12(15)9-11(2)14(10)19-7-3-5-18-6-4-13(16)17-18/h4,6,8-9H,3,5,7H2,1-2H3,(H2,16,17).
What are the key properties of 1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine?
1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine has a molecular weight of 279.77 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]pyrazol-3-amine is sourced from PubChem (CID 63311196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).