2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane

C16H28BrN3 — CID 79118212

IUPAC2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane
SMILESCCn1nc(C)c(Br)c1CC1(C(C)C)CCCCCN1
InChIInChI=1S/C16H28BrN3/c1-5-20-14(15(17)13(4)19-20)11-16(12(2)3)9-7-6-8-10-18-16/h12,18H,5-11H2,1-4H3
InChIKeyAKWIPTUFFOGLGL-UHFFFAOYSA-N
MW342.33 g/mol
LogP4.07
Rot. Bonds4

About 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane (PubChem CID 79118212) has the molecular formula C16H28BrN3 and a molecular weight of 342.33 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane.

Molecular Properties

Compound Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane
PubChem CID79118212
Molecular FormulaC16H28BrN3
Molecular Weight342.33 g/mol
Exact Mass341.15
IUPAC Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane
SMILESCCn1nc(C)c(Br)c1CC1(C(C)C)CCCCCN1
InChIInChI=1S/C16H28BrN3/c1-5-20-14(15(17)13(4)19-20)11-16(12(2)3)9-7-6-8-10-18-16/h12,18H,5-11H2,1-4H3
InChIKeyAKWIPTUFFOGLGL-UHFFFAOYSA-N
XLogP4.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane?
The IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane (CID 79118212) is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane.
What is the SMILES notation for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane?
The canonical SMILES for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane is CCn1nc(C)c(Br)c1CC1(C(C)C)CCCCCN1.
What is the InChIKey of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane?
The InChIKey is AKWIPTUFFOGLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3/c1-5-20-14(15(17)13(4)19-20)11-16(12(2)3)9-7-6-8-10-18-16/h12,18H,5-11H2,1-4H3.
What are the key properties of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane?
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane has a molecular weight of 342.33 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane is sourced from PubChem (CID 79118212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).