6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde

C22H21F3N4O2 — CID 175762788

IUPAC6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde
SMILESO=C1Nc2ccc(Cc3cnn(C4CCNCC4)c3)c3cccc1c23.O=CC(F)(F)F
InChIInChI=1S/C20H20N4O.C2HF3O/c25-20-17-3-1-2-16-14(4-5-18(23-20)19(16)17)10-13-11-22-24(12-13)15-6-8-21-9-7-15;3-2(4,5)1-6/h1-5,11-12,15,21H,6-10H2,(H,23,25);1H
InChIKeyTVFBOEVKSOANSE-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.86
Rot. Bonds3

About 6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde

6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde (PubChem CID 175762788) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde
PubChem CID175762788
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde
SMILESO=C1Nc2ccc(Cc3cnn(C4CCNCC4)c3)c3cccc1c23.O=CC(F)(F)F
InChIInChI=1S/C20H20N4O.C2HF3O/c25-20-17-3-1-2-16-14(4-5-18(23-20)19(16)17)10-13-11-22-24(12-13)15-6-8-21-9-7-15;3-2(4,5)1-6/h1-5,11-12,15,21H,6-10H2,(H,23,25);1H
InChIKeyTVFBOEVKSOANSE-UHFFFAOYSA-N
XLogP3.86
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde (CID 175762788) is 6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde is O=C1Nc2ccc(Cc3cnn(C4CCNCC4)c3)c3cccc1c23.O=CC(F)(F)F.
What is the InChIKey of 6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is TVFBOEVKSOANSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O.C2HF3O/c25-20-17-3-1-2-16-14(4-5-18(23-20)19(16)17)10-13-11-22-24(12-13)15-6-8-21-9-7-15;3-2(4,5)1-6/h1-5,11-12,15,21H,6-10H2,(H,23,25);1H.
What are the key properties of 6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde?
6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 430.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 175762788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).