1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone

C12H18BrN3O — CID 116601374

IUPAC1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2(CN)CC2)c1Br
InChIInChI=1S/C12H18BrN3O/c1-3-8-11(13)9(16(2)15-8)6-10(17)12(7-14)4-5-12/h3-7,14H2,1-2H3
InChIKeyMZJHIIJAQRXMGL-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.60
Rot. Bonds5

About 1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone

1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone (PubChem CID 116601374) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
PubChem CID116601374
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2(CN)CC2)c1Br
InChIInChI=1S/C12H18BrN3O/c1-3-8-11(13)9(16(2)15-8)6-10(17)12(7-14)4-5-12/h3-7,14H2,1-2H3
InChIKeyMZJHIIJAQRXMGL-UHFFFAOYSA-N
XLogP1.60
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116602224
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone
CID 103450367
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197859
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclopentyl)ethanone
CID 107187109
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046
3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one
CID 116554748
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone
CID 107187107
1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116584424
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047382
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
CID 107976985
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one
CID 116555735

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone (CID 116601374) is 1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone is CCc1nn(C)c(CC(=O)C2(CN)CC2)c1Br.
What is the InChIKey of 1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The InChIKey is MZJHIIJAQRXMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-3-8-11(13)9(16(2)15-8)6-10(17)12(7-14)4-5-12/h3-7,14H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone has a molecular weight of 300.20 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116601374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).