1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile

C18H21N3 — CID 65407281

IUPAC1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile
SMILESCCC(C)n1ccc(CC2(C#N)CCc3ccccc32)n1
InChIInChI=1S/C18H21N3/c1-3-14(2)21-11-9-16(20-21)12-18(13-19)10-8-15-6-4-5-7-17(15)18/h4-7,9,11,14H,3,8,10,12H2,1-2H3
InChIKeyPYSGSPJIFAKJNN-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.80
Rot. Bonds4

About 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile

1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile (PubChem CID 65407281) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile
PubChem CID65407281
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile
SMILESCCC(C)n1ccc(CC2(C#N)CCc3ccccc32)n1
InChIInChI=1S/C18H21N3/c1-3-14(2)21-11-9-16(20-21)12-18(13-19)10-8-15-6-4-5-7-17(15)18/h4-7,9,11,14H,3,8,10,12H2,1-2H3
InChIKeyPYSGSPJIFAKJNN-UHFFFAOYSA-N
XLogP3.80
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile (CID 65407281) is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile is CCC(C)n1ccc(CC2(C#N)CCc3ccccc32)n1.
What is the InChIKey of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile?
The InChIKey is PYSGSPJIFAKJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-3-14(2)21-11-9-16(20-21)12-18(13-19)10-8-15-6-4-5-7-17(15)18/h4-7,9,11,14H,3,8,10,12H2,1-2H3.
What are the key properties of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile?
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 65407281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).