4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate

C12H18N4O2 — CID 54966380

IUPAC4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCCCCC#N)c(C)c1N
InChIInChI=1S/C12H18N4O2/c1-9-12(14)10(2)16(15-9)8-11(17)18-7-5-3-4-6-13/h3-5,7-8,14H2,1-2H3
InChIKeyQWIFGTKGXDQABZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.32
Rot. Bonds6

About 4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate

4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate (PubChem CID 54966380) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
PubChem CID54966380
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCCCCC#N)c(C)c1N
InChIInChI=1S/C12H18N4O2/c1-9-12(14)10(2)16(15-9)8-11(17)18-7-5-3-4-6-13/h3-5,7-8,14H2,1-2H3
InChIKeyQWIFGTKGXDQABZ-UHFFFAOYSA-N
XLogP1.32
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate?
The IUPAC name of 4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate (CID 54966380) is 4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate.
What is the SMILES notation for 4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate?
The canonical SMILES for 4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate is Cc1nn(CC(=O)OCCCCC#N)c(C)c1N.
What is the InChIKey of 4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate?
The InChIKey is QWIFGTKGXDQABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-9-12(14)10(2)16(15-9)8-11(17)18-7-5-3-4-6-13/h3-5,7-8,14H2,1-2H3.
What are the key properties of 4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate?
4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate has a molecular weight of 250.30 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobutyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate is sourced from PubChem (CID 54966380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).