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

C19H14ClN3O2 — CID 22059565

IUPAC5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(COc2ccc(Cl)cc2)c1/C=C1/C=Nc2ccccc21
InChIInChI=1S/C19H14ClN3O2/c20-13-5-7-14(8-6-13)25-11-18-16(19(24)23-22-18)9-12-10-21-17-4-2-1-3-15(12)17/h1-10H,11H2,(H2,22,23,24)/b12-9-
InChIKeyYGFRYGDYKGQRGB-XFXZXTDPSA-N
MW351.79 g/mol
LogP4.19
Rot. Bonds4

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

5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one (PubChem CID 22059565) has the molecular formula C19H14ClN3O2 and a molecular weight of 351.79 g/mol. Its IUPAC name is 5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one
PubChem CID22059565
Molecular FormulaC19H14ClN3O2
Molecular Weight351.79 g/mol
Exact Mass351.08
IUPAC Name5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(COc2ccc(Cl)cc2)c1/C=C1/C=Nc2ccccc21
InChIInChI=1S/C19H14ClN3O2/c20-13-5-7-14(8-6-13)25-11-18-16(19(24)23-22-18)9-12-10-21-17-4-2-1-3-15(12)17/h1-10H,11H2,(H2,22,23,24)/b12-9-
InChIKeyYGFRYGDYKGQRGB-XFXZXTDPSA-N
XLogP4.19
TPSA70.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(Z)-indol-3-ylidenemethyl]-5-propan-2-yloxy-1,2-dihydropyrazol-3-one
CID 87939151
6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135467574
5-phenyl-4-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-one
CID 22059933
1-(4-fluorophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135469945
2,4-dichloro-6-[(Z)-indol-3-ylidenemethyl]phenol
CID 135452445
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
(2E)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one
CID 126373740
1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 3941895
ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate
CID 135440901
1,3-diethyl-6-hydroxy-5-[(Z)-(5-phenylmethoxyindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135921196

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one (CID 22059565) is 5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(COc2ccc(Cl)cc2)c1/C=C1/C=Nc2ccccc21.
What is the InChIKey of 5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is YGFRYGDYKGQRGB-XFXZXTDPSA-N. The full InChI is InChI=1S/C19H14ClN3O2/c20-13-5-7-14(8-6-13)25-11-18-16(19(24)23-22-18)9-12-10-21-17-4-2-1-3-15(12)17/h1-10H,11H2,(H2,22,23,24)/b12-9-.
What are the key properties of 5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one?
5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 351.79 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenoxy)methyl]-4-[(E)-indol-3-ylidenemethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 22059565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).