(3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate

C15H25N3O2 — CID 65358638

IUPAC(3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate
SMILESCCn1ncc(N)c1C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C15H25N3O2/c1-5-18-13(12(16)9-17-18)14(19)20-11-6-10(2)7-15(3,4)8-11/h9-11H,5-8,16H2,1-4H3
InChIKeyBEVYBJIVTLJMJQ-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.86
Rot. Bonds3

About (3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate

(3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate (PubChem CID 65358638) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate
PubChem CID65358638
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name(3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate
SMILESCCn1ncc(N)c1C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C15H25N3O2/c1-5-18-13(12(16)9-17-18)14(19)20-11-6-10(2)7-15(3,4)8-11/h9-11H,5-8,16H2,1-4H3
InChIKeyBEVYBJIVTLJMJQ-UHFFFAOYSA-N
XLogP2.86
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate (CID 65358638) is (3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate is CCn1ncc(N)c1C(=O)OC1CC(C)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate?
The InChIKey is BEVYBJIVTLJMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-5-18-13(12(16)9-17-18)14(19)20-11-6-10(2)7-15(3,4)8-11/h9-11H,5-8,16H2,1-4H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate?
(3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 4-amino-1-ethylpyrazole-5-carboxylate is sourced from PubChem (CID 65358638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).