1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone

C13H21N3O — CID 116601130

IUPAC1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)C2(CN)CC2)n1
InChIInChI=1S/C13H21N3O/c1-3-10(2)16-7-4-11(15-16)8-12(17)13(9-14)5-6-13/h4,7,10H,3,5-6,8-9,14H2,1-2H3
InChIKeyIRCSTYCVJZCPAW-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.70
Rot. Bonds6

About 1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone

1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone (PubChem CID 116601130) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
PubChem CID116601130
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)C2(CN)CC2)n1
InChIInChI=1S/C13H21N3O/c1-3-10(2)16-7-4-11(15-16)8-12(17)13(9-14)5-6-13/h4,7,10H,3,5-6,8-9,14H2,1-2H3
InChIKeyIRCSTYCVJZCPAW-UHFFFAOYSA-N
XLogP1.70
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116604011
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 116604079
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-methylpiperidin-4-yl)ethanone
CID 116567499
1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572754
5-(1-butan-2-ylpyrazol-3-yl)-4-methylpent-3-en-1-amine
CID 79592685
3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one
CID 116597833
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
[1-[(1-butan-2-ylpyrazol-3-yl)methyl]cyclohexyl]methanamine
CID 64778489
1-(4-ethylpiperidin-4-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 116568161
1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone (CID 116601130) is 1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone is CCC(C)n1ccc(CC(=O)C2(CN)CC2)n1.
What is the InChIKey of 1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is IRCSTYCVJZCPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-10(2)16-7-4-11(15-16)8-12(17)13(9-14)5-6-13/h4,7,10H,3,5-6,8-9,14H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 235.33 g/mol, XLogP of 1.70, 6 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-(1-butan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 116601130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).