2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane

C15H27N3 — CID 113443139

IUPAC2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane
SMILESCCn1nc(C)c(CCC2CCCCCN2)c1C
InChIInChI=1S/C15H27N3/c1-4-18-13(3)15(12(2)17-18)10-9-14-8-6-5-7-11-16-14/h14,16H,4-11H2,1-3H3
InChIKeyUEPOELYNJSSTRC-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.98
Rot. Bonds4

About 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane

2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane (PubChem CID 113443139) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane.

Molecular Properties

Compound Name2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane
PubChem CID113443139
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane
SMILESCCn1nc(C)c(CCC2CCCCCN2)c1C
InChIInChI=1S/C15H27N3/c1-4-18-13(3)15(12(2)17-18)10-9-14-8-6-5-7-11-16-14/h14,16H,4-11H2,1-3H3
InChIKeyUEPOELYNJSSTRC-UHFFFAOYSA-N
XLogP2.98
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]piperazine
CID 23005910
1-ethyl-3,5-dimethyl-4-[(2R)-pyrrolidin-2-yl]pyrazole
CID 99978633
1,3,4-trimethyl-5-(2-pyrrolidin-2-ylethyl)pyrazole
CID 83858638
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119513068
4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole
CID 103027318
2-[2-(2-methylpyrazol-3-yl)ethyl]azepane
CID 103015057
2-[2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)ethyl]piperidine
CID 62722485
4-methyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine
CID 116686137
1-piperidin-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 106634107
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106616672
2-heptadecylazepane
CID 4009189
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanamine;hydrochloride
CID 71755396

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane?
The IUPAC name of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane (CID 113443139) is 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane.
What is the SMILES notation for 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane?
The canonical SMILES for 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane is CCn1nc(C)c(CCC2CCCCCN2)c1C.
What is the InChIKey of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane?
The InChIKey is UEPOELYNJSSTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-4-18-13(3)15(12(2)17-18)10-9-14-8-6-5-7-11-16-14/h14,16H,4-11H2,1-3H3.
What are the key properties of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane?
2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane has a molecular weight of 249.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azepane is sourced from PubChem (CID 113443139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).