2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine

C17H29N3 — CID 79550524

IUPAC2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
SMILESCCNCCc1c(C)nn(CC2CC3CCC2C3)c1C
InChIInChI=1S/C17H29N3/c1-4-18-8-7-17-12(2)19-20(13(17)3)11-16-10-14-5-6-15(16)9-14/h14-16,18H,4-11H2,1-3H3
InChIKeyUGJRQGFANHZQGJ-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.09
Rot. Bonds6

About 2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine

2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine (PubChem CID 79550524) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
PubChem CID79550524
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
SMILESCCNCCc1c(C)nn(CC2CC3CCC2C3)c1C
InChIInChI=1S/C17H29N3/c1-4-18-8-7-17-12(2)19-20(13(17)3)11-16-10-14-5-6-15(16)9-14/h14-16,18H,4-11H2,1-3H3
InChIKeyUGJRQGFANHZQGJ-UHFFFAOYSA-N
XLogP3.09
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
The IUPAC name of 2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine (CID 79550524) is 2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine is CCNCCc1c(C)nn(CC2CC3CCC2C3)c1C.
What is the InChIKey of 2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
The InChIKey is UGJRQGFANHZQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-4-18-8-7-17-12(2)19-20(13(17)3)11-16-10-14-5-6-15(16)9-14/h14-16,18H,4-11H2,1-3H3.
What are the key properties of 2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine has a molecular weight of 275.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bicyclo[2.2.1]heptanylmethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 79550524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).