1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one

C15H25BrN2O2 — CID 115805963

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one
SMILESCOCCn1ncc(Br)c1C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C15H25BrN2O2/c1-11(9-15(2,3)4)8-13(19)14-12(16)10-17-18(14)6-7-20-5/h10-11H,6-9H2,1-5H3
InChIKeyNFVONAKGXPAWBU-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.94
Rot. Bonds7

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 115805963) has the molecular formula C15H25BrN2O2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one
PubChem CID115805963
Molecular FormulaC15H25BrN2O2
Molecular Weight345.28 g/mol
Exact Mass344.11
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one
SMILESCOCCn1ncc(Br)c1C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C15H25BrN2O2/c1-11(9-15(2,3)4)8-13(19)14-12(16)10-17-18(14)6-7-20-5/h10-11H,6-9H2,1-5H3
InChIKeyNFVONAKGXPAWBU-UHFFFAOYSA-N
XLogP3.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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]-2,2-dimethylpropan-1-one
CID 114639308
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
CID 114671089
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-one
CID 114668734
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylbutan-1-one
CID 115806154
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]propan-1-one
CID 114668272
1-(4-bromo-1-methylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
CID 105135356
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one
CID 103446610
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol
CID 114635717
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one
CID 115815222
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone
CID 114638945
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(propylamino)ethanone
CID 114668870

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one (CID 115805963) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one is COCCn1ncc(Br)c1C(=O)CC(C)CC(C)(C)C.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is NFVONAKGXPAWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O2/c1-11(9-15(2,3)4)8-13(19)14-12(16)10-17-18(14)6-7-20-5/h10-11H,6-9H2,1-5H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 345.28 g/mol, XLogP of 3.94, 7 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]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 115805963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).