2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane

C14H25N3 — CID 79117229

IUPAC2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane
SMILESCCn1cc(C2(C(C)C)CCCCCN2)cn1
InChIInChI=1S/C14H25N3/c1-4-17-11-13(10-16-17)14(12(2)3)8-6-5-7-9-15-14/h10-12,15H,4-9H2,1-3H3
InChIKeyMXYFKSTUGYVXEK-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.92
Rot. Bonds3

About 2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane

2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane (PubChem CID 79117229) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane
PubChem CID79117229
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC Name2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane
SMILESCCn1cc(C2(C(C)C)CCCCCN2)cn1
InChIInChI=1S/C14H25N3/c1-4-17-11-13(10-16-17)14(12(2)3)8-6-5-7-9-15-14/h10-12,15H,4-9H2,1-3H3
InChIKeyMXYFKSTUGYVXEK-UHFFFAOYSA-N
XLogP2.92
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane (CID 79117229) is 2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane is CCn1cc(C2(C(C)C)CCCCCN2)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane?
The InChIKey is MXYFKSTUGYVXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3/c1-4-17-11-13(10-16-17)14(12(2)3)8-6-5-7-9-15-14/h10-12,15H,4-9H2,1-3H3.
What are the key properties of 2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane?
2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane has a molecular weight of 235.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane is sourced from PubChem (CID 79117229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).