5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile

C14H17N5O — CID 63757521

IUPAC5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCCOc2ccc(N)cc2)c1C#N
InChIInChI=1S/C14H17N5O/c1-10-13(9-15)14(19(2)18-10)17-7-8-20-12-5-3-11(16)4-6-12/h3-6,17H,7-8,16H2,1-2H3
InChIKeyKPOZANBAPIFDDV-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.67
Rot. Bonds5

About 5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile

5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63757521) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63757521
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCCOc2ccc(N)cc2)c1C#N
InChIInChI=1S/C14H17N5O/c1-10-13(9-15)14(19(2)18-10)17-7-8-20-12-5-3-11(16)4-6-12/h3-6,17H,7-8,16H2,1-2H3
InChIKeyKPOZANBAPIFDDV-UHFFFAOYSA-N
XLogP1.67
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile (CID 63757521) is 5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(NCCOc2ccc(N)cc2)c1C#N.
What is the InChIKey of 5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is KPOZANBAPIFDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c1-10-13(9-15)14(19(2)18-10)17-7-8-20-12-5-3-11(16)4-6-12/h3-6,17H,7-8,16H2,1-2H3.
What are the key properties of 5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile?
5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63757521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).