4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one

C20H17N3O2 — CID 27877235

IUPAC4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(C)c(=O)c2C=C2C=Nc3ccccc32)cc1
InChIInChI=1S/C20H17N3O2/c1-23-20(24)17(11-14-12-21-18-6-4-3-5-16(14)18)19(22-23)13-7-9-15(25-2)10-8-13/h3-12,22H,1-2H3
InChIKeyHHMCEEBXALIWKF-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.65
Rot. Bonds3

About 4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one

4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one (PubChem CID 27877235) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one
PubChem CID27877235
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(C)c(=O)c2C=C2C=Nc3ccccc32)cc1
InChIInChI=1S/C20H17N3O2/c1-23-20(24)17(11-14-12-21-18-6-4-3-5-16(14)18)19(22-23)13-7-9-15(25-2)10-8-13/h3-12,22H,1-2H3
InChIKeyHHMCEEBXALIWKF-UHFFFAOYSA-N
XLogP3.65
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(indol-3-ylidenemethyl)-5-phenyl-1H-pyrazol-3-one
CID 2869305
4-(indol-3-ylidenemethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 723084
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
4-[(E)-indol-3-ylidenemethyl]-5-(phenoxymethyl)-1,2-dihydropyrazol-3-one
CID 22059829
6-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 135630159
2-(3,4-dimethylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one
CID 789590
5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one
CID 22059565
4-[(Z)-indol-3-ylidenemethyl]-5-propan-2-yloxy-1,2-dihydropyrazol-3-one
CID 87939151
1-tert-butyl-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 620473
2-(3,4-dimethylphenyl)-3-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-1H-pyrazol-5-one
CID 135432683
4-[2-(4-methoxyphenyl)phenyl]pyridine
CID 173342516

Frequently Asked Questions

What is the IUPAC name of 4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one (CID 27877235) is 4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(C)c(=O)c2C=C2C=Nc3ccccc32)cc1.
What is the InChIKey of 4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one?
The InChIKey is HHMCEEBXALIWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-23-20(24)17(11-14-12-21-18-6-4-3-5-16(14)18)19(22-23)13-7-9-15(25-2)10-8-13/h3-12,22H,1-2H3.
What are the key properties of 4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one?
4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one has a molecular weight of 331.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 27877235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).