1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone

C17H23N3O — CID 116577602

IUPAC1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)c2ccc(CCN)cc2)n1
InChIInChI=1S/C17H23N3O/c1-3-13(2)20-11-9-16(19-20)12-17(21)15-6-4-14(5-7-15)8-10-18/h4-7,9,11,13H,3,8,10,12,18H2,1-2H3
InChIKeyCJIWVHRVNUQZRX-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.78
Rot. Bonds7

About 1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone

1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone (PubChem CID 116577602) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
PubChem CID116577602
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)c2ccc(CCN)cc2)n1
InChIInChI=1S/C17H23N3O/c1-3-13(2)20-11-9-16(19-20)12-17(21)15-6-4-14(5-7-15)8-10-18/h4-7,9,11,13H,3,8,10,12,18H2,1-2H3
InChIKeyCJIWVHRVNUQZRX-UHFFFAOYSA-N
XLogP2.78
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone
CID 116577667
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone
CID 114975551
1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116581979
1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one
CID 116549421
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-methylphenyl)ethanone
CID 114975624
2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone
CID 65195239
1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 64783155
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-iodophenyl)ethanone
CID 103214153
1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one
CID 64783913
3-(aminomethyl)-1-(1-butan-2-ylpyrazol-3-yl)-5-methylhexan-2-one
CID 116597833
1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116601130
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-5-methylphenyl)ethanone
CID 114975578

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone (CID 116577602) is 1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone is CCC(C)n1ccc(CC(=O)c2ccc(CCN)cc2)n1.
What is the InChIKey of 1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is CJIWVHRVNUQZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-3-13(2)20-11-9-16(19-20)12-17(21)15-6-4-14(5-7-15)8-10-18/h4-7,9,11,13H,3,8,10,12,18H2,1-2H3.
What are the key properties of 1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 285.39 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 116577602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).