2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane

C15H26BrN3O — CID 114657368

IUPAC2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane
SMILESCOCCn1ncc(Br)c1C1(C(C)C)CCCCCN1
InChIInChI=1S/C15H26BrN3O/c1-12(2)15(7-5-4-6-8-17-15)14-13(16)11-18-19(14)9-10-20-3/h11-12,17H,4-10H2,1-3H3
InChIKeyKORVFAQYPJIFDB-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.31
Rot. Bonds5

About 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane

2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane (PubChem CID 114657368) has the molecular formula C15H26BrN3O and a molecular weight of 344.30 g/mol. Its IUPAC name is 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane.

Molecular Properties

Compound Name2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane
PubChem CID114657368
Molecular FormulaC15H26BrN3O
Molecular Weight344.30 g/mol
Exact Mass343.13
IUPAC Name2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane
SMILESCOCCn1ncc(Br)c1C1(C(C)C)CCCCCN1
InChIInChI=1S/C15H26BrN3O/c1-12(2)15(7-5-4-6-8-17-15)14-13(16)11-18-19(14)9-10-20-3/h11-12,17H,4-10H2,1-3H3
InChIKeyKORVFAQYPJIFDB-UHFFFAOYSA-N
XLogP3.31
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-(2-methoxyethyl)-5-[2-(2-methylpropyl)pyrrolidin-2-yl]pyrazole
CID 114656507
2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethylazepane
CID 114657340
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol
CID 114636278
2-[4-bromo-5-(2-methylazepan-2-yl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114657327
2-(1-ethylpyrazol-4-yl)-2-propan-2-ylazepane
CID 79117229
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 114634004
1-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-hydroxymethyl]cyclohexan-1-ol
CID 103451810
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycycloheptyl)methanol
CID 114645923
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylcyclopentan-1-ol
CID 114665161
1-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-hydrazinylmethyl]-N,N-dimethylcyclopentan-1-amine
CID 105242499
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-ethylcyclopentyl)methanamine
CID 105043022
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone
CID 114642722

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane?
The IUPAC name of 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane (CID 114657368) is 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane.
What is the SMILES notation for 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane?
The canonical SMILES for 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane is COCCn1ncc(Br)c1C1(C(C)C)CCCCCN1.
What is the InChIKey of 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane?
The InChIKey is KORVFAQYPJIFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3O/c1-12(2)15(7-5-4-6-8-17-15)14-13(16)11-18-19(14)9-10-20-3/h11-12,17H,4-10H2,1-3H3.
What are the key properties of 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane?
2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane has a molecular weight of 344.30 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane is sourced from PubChem (CID 114657368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).