1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone

C14H19N3O — CID 79107545

IUPAC1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone
SMILESCCC(C)n1ccc(Cn2cccc2C(C)=O)n1
InChIInChI=1S/C14H19N3O/c1-4-11(2)17-9-7-13(15-17)10-16-8-5-6-14(16)12(3)18/h5-9,11H,4,10H2,1-3H3
InChIKeyNZDBFVQRUBFTGH-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.91
Rot. Bonds5

About 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone

1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone (PubChem CID 79107545) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone
PubChem CID79107545
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone
SMILESCCC(C)n1ccc(Cn2cccc2C(C)=O)n1
InChIInChI=1S/C14H19N3O/c1-4-11(2)17-9-7-13(15-17)10-16-8-5-6-14(16)12(3)18/h5-9,11H,4,10H2,1-3H3
InChIKeyNZDBFVQRUBFTGH-UHFFFAOYSA-N
XLogP2.91
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone (CID 79107545) is 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone is CCC(C)n1ccc(Cn2cccc2C(C)=O)n1.
What is the InChIKey of 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone?
The InChIKey is NZDBFVQRUBFTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-11(2)17-9-7-13(15-17)10-16-8-5-6-14(16)12(3)18/h5-9,11H,4,10H2,1-3H3.
What are the key properties of 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone?
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone has a molecular weight of 245.33 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone is sourced from PubChem (CID 79107545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).