5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine

C12H13ClFN3O — CID 66014872

IUPAC5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine
SMILESCCc1nn(C)c(Oc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C12H13ClFN3O/c1-3-10-11(15)12(17(2)16-10)18-7-4-5-9(14)8(13)6-7/h4-6H,3,15H2,1-2H3
InChIKeyBEVPZXSGDLTQMJ-UHFFFAOYSA-N
MW269.71 g/mol
LogP3.15
Rot. Bonds3

About 5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine

5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine (PubChem CID 66014872) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine
PubChem CID66014872
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine
SMILESCCc1nn(C)c(Oc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C12H13ClFN3O/c1-3-10-11(15)12(17(2)16-10)18-7-4-5-9(14)8(13)6-7/h4-6H,3,15H2,1-2H3
InChIKeyBEVPZXSGDLTQMJ-UHFFFAOYSA-N
XLogP3.15
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine?
The IUPAC name of 5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine (CID 66014872) is 5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine.
What is the SMILES notation for 5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine?
The canonical SMILES for 5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine is CCc1nn(C)c(Oc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of 5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine?
The InChIKey is BEVPZXSGDLTQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-3-10-11(15)12(17(2)16-10)18-7-4-5-9(14)8(13)6-7/h4-6H,3,15H2,1-2H3.
What are the key properties of 5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine?
5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine has a molecular weight of 269.71 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine is sourced from PubChem (CID 66014872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).