4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane

C13H22BrN3 — CID 83262137

IUPAC4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane
SMILESCCc1nn(C)c(CC2CCCNCC2)c1Br
InChIInChI=1S/C13H22BrN3/c1-3-11-13(14)12(17(2)16-11)9-10-5-4-7-15-8-6-10/h10,15H,3-9H2,1-2H3
InChIKeyVQRWTPOXAZRMQY-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.68
Rot. Bonds3

About 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane

4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane (PubChem CID 83262137) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane.

Molecular Properties

Compound Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane
PubChem CID83262137
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane
SMILESCCc1nn(C)c(CC2CCCNCC2)c1Br
InChIInChI=1S/C13H22BrN3/c1-3-11-13(14)12(17(2)16-11)9-10-5-4-7-15-8-6-10/h10,15H,3-9H2,1-2H3
InChIKeyVQRWTPOXAZRMQY-UHFFFAOYSA-N
XLogP2.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106639460
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 79703289
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-cycloheptylpropan-2-ol
CID 115810644
4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]azepane
CID 84676351
[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-ethylcyclohexyl]methanamine
CID 81012327
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106616114
4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole
CID 83190191
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-cyclopropyl-2-methylpropan-1-amine
CID 83148626
4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 82690876
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one
CID 83195427
[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(4-ethylcyclohexyl)ethyl]hydrazine
CID 105231495

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane?
The IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane (CID 83262137) is 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane.
What is the SMILES notation for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane?
The canonical SMILES for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane is CCc1nn(C)c(CC2CCCNCC2)c1Br.
What is the InChIKey of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane?
The InChIKey is VQRWTPOXAZRMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-3-11-13(14)12(17(2)16-11)9-10-5-4-7-15-8-6-10/h10,15H,3-9H2,1-2H3.
What are the key properties of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane?
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane has a molecular weight of 300.24 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane is sourced from PubChem (CID 83262137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).