1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone

C13H21BrN4O2 — CID 114668999

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone
SMILESCOCCn1ncc(Br)c1C(=O)CN1CCCNCC1
InChIInChI=1S/C13H21BrN4O2/c1-20-8-7-18-13(11(14)9-16-18)12(19)10-17-5-2-3-15-4-6-17/h9,15H,2-8,10H2,1H3
InChIKeyBBLFZGOQYPECML-UHFFFAOYSA-N
MW345.24 g/mol
LogP0.77
Rot. Bonds6

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone (PubChem CID 114668999) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone
PubChem CID114668999
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone
SMILESCOCCn1ncc(Br)c1C(=O)CN1CCCNCC1
InChIInChI=1S/C13H21BrN4O2/c1-20-8-7-18-13(11(14)9-16-18)12(19)10-17-5-2-3-15-4-6-17/h9,15H,2-8,10H2,1H3
InChIKeyBBLFZGOQYPECML-UHFFFAOYSA-N
XLogP0.77
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one
CID 114668909
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
CID 114671089
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butan-1-one
CID 114668511
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone
CID 114668870
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2-bromophenyl)ethanone
CID 114639902
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 114639308
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 114670104
1-(4-methoxy-1-methylpyrazol-5-yl)-2-piperazin-1-ylethanone
CID 114668690
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone
CID 114642409
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
CID 103455751
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-one
CID 114668734
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone
CID 114642722

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone (CID 114668999) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone is COCCn1ncc(Br)c1C(=O)CN1CCCNCC1.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone?
The InChIKey is BBLFZGOQYPECML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-20-8-7-18-13(11(14)9-16-18)12(19)10-17-5-2-3-15-4-6-17/h9,15H,2-8,10H2,1H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone has a molecular weight of 345.24 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 114668999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).