4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one

C13H11N3O — CID 22059924

IUPAC4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/C=C1/C=Nc2ccccc21
InChIInChI=1S/C13H11N3O/c1-8-11(13(17)16-15-8)6-9-7-14-12-5-3-2-4-10(9)12/h2-7H,1H3,(H2,15,16,17)/b9-6-
InChIKeyUBXXHDBBOFOQCU-TWGQIWQCSA-N
MW225.25 g/mol
LogP2.27
Rot. Bonds1

About 4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 22059924) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID22059924
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/C=C1/C=Nc2ccccc21
InChIInChI=1S/C13H11N3O/c1-8-11(13(17)16-15-8)6-9-7-14-12-5-3-2-4-10(9)12/h2-7H,1H3,(H2,15,16,17)/b9-6-
InChIKeyUBXXHDBBOFOQCU-TWGQIWQCSA-N
XLogP2.27
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(Z)-indol-3-ylidenemethyl]-5-propan-2-yloxy-1,2-dihydropyrazol-3-one
CID 87939151
4-(indol-3-ylidenemethyl)-3-methyl-2H-1,2-oxazol-5-one
CID 27868285
4-[(E)-indol-3-ylidenemethyl]-5-(phenoxymethyl)-1,2-dihydropyrazol-3-one
CID 22059829
3-[4-[(E)-indol-3-ylidenemethyl]-5-oxo-1,2-dihydropyrazol-3-yl]-N,N-dimethylpropanamide
CID 22059445
4-(indol-3-ylidenemethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 723084
5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one
CID 22059565
6-hydroxy-5-(indol-3-ylidenemethyl)-1-methylpyrimidine-2,4-dione
CID 762363
3-hydroxy-4-[(E)-indol-3-ylidenemethyl]-2-(4-methylphenyl)-1H-pyrazol-5-one
CID 135927408
2-(3,4-dimethylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one
CID 789590
1-tert-butyl-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 620473
1-ethyl-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 951728
2-(3,4-dimethylphenyl)-3-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-1H-pyrazol-5-one
CID 135432683

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 22059924) is 4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1/C=C1/C=Nc2ccccc21.
What is the InChIKey of 4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is UBXXHDBBOFOQCU-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H11N3O/c1-8-11(13(17)16-15-8)6-9-7-14-12-5-3-2-4-10(9)12/h2-7H,1H3,(H2,15,16,17)/b9-6-.
What are the key properties of 4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 225.25 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 22059924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).