1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone

C13H13BrN2O2 — CID 114965317

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCOc1ccc(C(=O)Cc2cnn(C)c2)cc1Br
InChIInChI=1S/C13H13BrN2O2/c1-16-8-9(7-15-16)5-12(17)10-3-4-13(18-2)11(14)6-10/h3-4,6-8H,5H2,1-2H3
InChIKeyNQBOZGGQVXZWOQ-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.62
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone

1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone (PubChem CID 114965317) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone
PubChem CID114965317
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCOc1ccc(C(=O)Cc2cnn(C)c2)cc1Br
InChIInChI=1S/C13H13BrN2O2/c1-16-8-9(7-15-16)5-12(17)10-3-4-13(18-2)11(14)6-10/h3-4,6-8H,5H2,1-2H3
InChIKeyNQBOZGGQVXZWOQ-UHFFFAOYSA-N
XLogP2.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 115793305
1-(4-amino-3-bromophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116582135
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965179
2-(3-bromo-4-methoxyphenyl)-1-(3,4-dichlorophenyl)ethanone
CID 81491659
2-(2-amino-4-pyridinyl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 106950901
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023937
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone
CID 114964703

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone (CID 114965317) is 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone is COc1ccc(C(=O)Cc2cnn(C)c2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is NQBOZGGQVXZWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-16-8-9(7-15-16)5-12(17)10-3-4-13(18-2)11(14)6-10/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone?
1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 309.16 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 114965317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).