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

C21H19N3O — CID 56642864

IUPAC2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=C3/C=Nc4ccccc43)c2=O)cc1C
InChIInChI=1S/C21H19N3O/c1-13-8-9-17(10-14(13)2)24-21(25)19(15(3)23-24)11-16-12-22-20-7-5-4-6-18(16)20/h4-12,23H,1-3H3/b16-11-
InChIKeyNWCTYYOKJWDRQY-WJDWOHSUSA-N
MW329.40 g/mol
LogP4.35
Rot. Bonds2

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

2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 56642864) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID56642864
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=C3/C=Nc4ccccc43)c2=O)cc1C
InChIInChI=1S/C21H19N3O/c1-13-8-9-17(10-14(13)2)24-21(25)19(15(3)23-24)11-16-12-22-20-7-5-4-6-18(16)20/h4-12,23H,1-3H3/b16-11-
InChIKeyNWCTYYOKJWDRQY-WJDWOHSUSA-N
XLogP4.35
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one (CID 56642864) is 2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(/C=C3/C=Nc4ccccc43)c2=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is NWCTYYOKJWDRQY-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H19N3O/c1-13-8-9-17(10-14(13)2)24-21(25)19(15(3)23-24)11-16-12-22-20-7-5-4-6-18(16)20/h4-12,23H,1-3H3/b16-11-.
What are the key properties of 2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one?
2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 329.40 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 56642864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).