[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone

C13H21BrN4O2 — CID 114641450

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)C1CN(C)CCN1C
InChIInChI=1S/C13H21BrN4O2/c1-16-4-5-17(2)11(9-16)13(19)12-10(14)8-15-18(12)6-7-20-3/h8,11H,4-7,9H2,1-3H3
InChIKeyAFMQRZORSGYSPE-UHFFFAOYSA-N
MW345.24 g/mol
LogP0.72
Rot. Bonds5

About [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone (PubChem CID 114641450) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone
PubChem CID114641450
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)C1CN(C)CCN1C
InChIInChI=1S/C13H21BrN4O2/c1-16-4-5-17(2)11(9-16)13(19)12-10(14)8-15-18(12)6-7-20-3/h8,11H,4-7,9H2,1-3H3
InChIKeyAFMQRZORSGYSPE-UHFFFAOYSA-N
XLogP0.72
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-ethylcyclohexyl)methanone
CID 114640693
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 114640744
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 114640827
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propylmorpholin-2-yl)methanone
CID 114641476
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone
CID 115805876
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 114639308
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methanone
CID 114641724
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
CID 103455751
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropyl-2-methoxyethanone
CID 114642587
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
CID 114668433
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]-(2,3-dihydro-1H-inden-1-yl)methanone
CID 114640839

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone (CID 114641450) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone is COCCn1ncc(Br)c1C(=O)C1CN(C)CCN1C.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone?
The InChIKey is AFMQRZORSGYSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-16-4-5-17(2)11(9-16)13(19)12-10(14)8-15-18(12)6-7-20-3/h8,11H,4-7,9H2,1-3H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone has a molecular weight of 345.24 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone is sourced from PubChem (CID 114641450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).