6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one

C21H21N3O2 — CID 155194815

IUPAC6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
SMILESO=C1Nc2ccc(Cc3cnn(C4CCC(O)CC4)c3)c3cccc1c23
InChIInChI=1S/C21H21N3O2/c25-16-7-5-15(6-8-16)24-12-13(11-22-24)10-14-4-9-19-20-17(14)2-1-3-18(20)21(26)23-19/h1-4,9,11-12,15-16,25H,5-8,10H2,(H,23,26)
InChIKeyJGAKADLVRGLODE-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.67
Rot. Bonds3

About 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one

6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one (PubChem CID 155194815) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
PubChem CID155194815
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
SMILESO=C1Nc2ccc(Cc3cnn(C4CCC(O)CC4)c3)c3cccc1c23
InChIInChI=1S/C21H21N3O2/c25-16-7-5-15(6-8-16)24-12-13(11-22-24)10-14-4-9-19-20-17(14)2-1-3-18(20)21(26)23-19/h1-4,9,11-12,15-16,25H,5-8,10H2,(H,23,26)
InChIKeyJGAKADLVRGLODE-UHFFFAOYSA-N
XLogP3.67
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one (CID 155194815) is 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one is O=C1Nc2ccc(Cc3cnn(C4CCC(O)CC4)c3)c3cccc1c23.
What is the InChIKey of 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one?
The InChIKey is JGAKADLVRGLODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-16-7-5-15(6-8-16)24-12-13(11-22-24)10-14-4-9-19-20-17(14)2-1-3-18(20)21(26)23-19/h1-4,9,11-12,15-16,25H,5-8,10H2,(H,23,26).
What are the key properties of 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one?
6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one has a molecular weight of 347.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 155194815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).