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

C20H16ClN3O — CID 885136

IUPAC2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2C)c(=O)c1C=C1C=Nc2ccccc21
InChIInChI=1S/C20H16ClN3O/c1-12-17(21)7-5-9-19(12)24-20(25)16(13(2)23-24)10-14-11-22-18-8-4-3-6-15(14)18/h3-11,23H,1-2H3
InChIKeyCXOZNGSJFGUCKC-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.69
Rot. Bonds2

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

2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 885136) has the molecular formula C20H16ClN3O and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one
PubChem CID885136
Molecular FormulaC20H16ClN3O
Molecular Weight349.82 g/mol
Exact Mass349.10
IUPAC Name2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2C)c(=O)c1C=C1C=Nc2ccccc21
InChIInChI=1S/C20H16ClN3O/c1-12-17(21)7-5-9-19(12)24-20(25)16(13(2)23-24)10-14-11-22-18-8-4-3-6-15(14)18/h3-11,23H,1-2H3
InChIKeyCXOZNGSJFGUCKC-UHFFFAOYSA-N
XLogP4.69
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(indol-3-ylidenemethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 723084
2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 1252549
2-(3,4-dimethylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one
CID 789590
4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 18339050
4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 22059924
4-(indol-3-ylidenemethyl)-3-methyl-2H-1,2-oxazol-5-one
CID 27868285
3-hydroxy-4-[(E)-indol-3-ylidenemethyl]-2-(4-methylphenyl)-1H-pyrazol-5-one
CID 135927408
2-(2,4-dimethylphenyl)-3-hydroxy-4-(indol-3-ylidenemethyl)-1H-pyrazol-5-one
CID 137172398
2-(3,4-dimethylphenyl)-3-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-1H-pyrazol-5-one
CID 135432683
4-(indol-3-ylidenemethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one
CID 27877235
1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 1134749
6-hydroxy-5-(indol-3-ylidenemethyl)-1-methylpyrimidine-2,4-dione
CID 762363

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one (CID 885136) is 2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2cccc(Cl)c2C)c(=O)c1C=C1C=Nc2ccccc21.
What is the InChIKey of 2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is CXOZNGSJFGUCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O/c1-12-17(21)7-5-9-19(12)24-20(25)16(13(2)23-24)10-14-11-22-18-8-4-3-6-15(14)18/h3-11,23H,1-2H3.
What are the key properties of 2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one?
2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 349.82 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 885136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).