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

C13H8F3N3O — CID 22059335

IUPAC4-[(E)-indol-3-ylidenemethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=C1/C=Nc2ccccc21
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)11-9(12(20)19-18-11)5-7-6-17-10-4-2-1-3-8(7)10/h1-6H,(H2,18,19,20)/b7-5-
InChIKeyUWFCKKLJRABACK-ALCCZGGFSA-N
MW279.22 g/mol
LogP2.98
Rot. Bonds1

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

4-[(E)-indol-3-ylidenemethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 22059335) has the molecular formula C13H8F3N3O and a molecular weight of 279.22 g/mol. Its IUPAC name is 4-[(E)-indol-3-ylidenemethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-indol-3-ylidenemethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID22059335
Molecular FormulaC13H8F3N3O
Molecular Weight279.22 g/mol
Exact Mass279.06
IUPAC Name4-[(E)-indol-3-ylidenemethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=C1/C=Nc2ccccc21
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)11-9(12(20)19-18-11)5-7-6-17-10-4-2-1-3-8(7)10/h1-6H,(H2,18,19,20)/b7-5-
InChIKeyUWFCKKLJRABACK-ALCCZGGFSA-N
XLogP2.98
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-indol-3-ylidenemethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(E)-indol-3-ylidenemethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 22059335) is 4-[(E)-indol-3-ylidenemethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(E)-indol-3-ylidenemethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(E)-indol-3-ylidenemethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1/C=C1/C=Nc2ccccc21.
What is the InChIKey of 4-[(E)-indol-3-ylidenemethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is UWFCKKLJRABACK-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H8F3N3O/c14-13(15,16)11-9(12(20)19-18-11)5-7-6-17-10-4-2-1-3-8(7)10/h1-6H,(H2,18,19,20)/b7-5-.
What are the key properties of 4-[(E)-indol-3-ylidenemethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(E)-indol-3-ylidenemethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 279.22 g/mol, XLogP of 2.98, 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-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 22059335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).