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

C15H23BrN2O2 — CID 115805876

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone
SMILESCOCCn1ncc(Br)c1C(=O)CC1CCCCCC1
InChIInChI=1S/C15H23BrN2O2/c1-20-9-8-18-15(13(16)11-17-18)14(19)10-12-6-4-2-3-5-7-12/h11-12H,2-10H2,1H3
InChIKeyWEGAVRLIXNDUFG-UHFFFAOYSA-N
MW343.27 g/mol
LogP3.84
Rot. Bonds6

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

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone (PubChem CID 115805876) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone
PubChem CID115805876
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone
SMILESCOCCn1ncc(Br)c1C(=O)CC1CCCCCC1
InChIInChI=1S/C15H23BrN2O2/c1-20-9-8-18-15(13(16)11-17-18)14(19)10-12-6-4-2-3-5-7-12/h11-12H,2-10H2,1H3
InChIKeyWEGAVRLIXNDUFG-UHFFFAOYSA-N
XLogP3.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-piperidin-2-ylpropan-1-one
CID 114668909
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone
CID 114668870
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-ethylcyclohexyl)methanone
CID 114640693
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
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butan-1-one
CID 114668511
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone
CID 114642722
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone
CID 114638945
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
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 114640744
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 114670104

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone (CID 115805876) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone is COCCn1ncc(Br)c1C(=O)CC1CCCCCC1.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone?
The InChIKey is WEGAVRLIXNDUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-20-9-8-18-15(13(16)11-17-18)14(19)10-12-6-4-2-3-5-7-12/h11-12H,2-10H2,1H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone has a molecular weight of 343.27 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone is sourced from PubChem (CID 115805876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).