2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane

C16H29N3 — CID 79117007

IUPAC2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane
SMILESCCc1cc(CC2(CC)CCCCCN2)n(CC)n1
InChIInChI=1S/C16H29N3/c1-4-14-12-15(19(6-3)18-14)13-16(5-2)10-8-7-9-11-17-16/h12,17H,4-11,13H2,1-3H3
InChIKeyQTCYPBDZLSGBTI-UHFFFAOYSA-N
MW263.43 g/mol
LogP3.32
Rot. Bonds5

About 2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane

2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane (PubChem CID 79117007) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is 2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane.

Molecular Properties

Compound Name2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane
PubChem CID79117007
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane
SMILESCCc1cc(CC2(CC)CCCCCN2)n(CC)n1
InChIInChI=1S/C16H29N3/c1-4-14-12-15(19(6-3)18-14)13-16(5-2)10-8-7-9-11-17-16/h12,17H,4-11,13H2,1-3H3
InChIKeyQTCYPBDZLSGBTI-UHFFFAOYSA-N
XLogP3.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane?
The IUPAC name of 2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane (CID 79117007) is 2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane.
What is the SMILES notation for 2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane?
The canonical SMILES for 2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane is CCc1cc(CC2(CC)CCCCCN2)n(CC)n1.
What is the InChIKey of 2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane?
The InChIKey is QTCYPBDZLSGBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-4-14-12-15(19(6-3)18-14)13-16(5-2)10-8-7-9-11-17-16/h12,17H,4-11,13H2,1-3H3.
What are the key properties of 2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane?
2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane has a molecular weight of 263.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane is sourced from PubChem (CID 79117007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).