4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one

C14H13N3O2 — CID 6937521

IUPAC4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one
SMILESCC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc21
InChIInChI=1S/C14H13N3O2/c1-8-13(14(19)16-15-8)11-7-17(9(2)18)12-6-4-3-5-10(11)12/h3-7H,1-2H3,(H2,15,16,19)
InChIKeyHCHHWOYUIPSLJH-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.29
Rot. Bonds1

About 4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one

4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 6937521) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID6937521
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one
SMILESCC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc21
InChIInChI=1S/C14H13N3O2/c1-8-13(14(19)16-15-8)11-7-17(9(2)18)12-6-4-3-5-10(11)12/h3-7H,1-2H3,(H2,15,16,19)
InChIKeyHCHHWOYUIPSLJH-UHFFFAOYSA-N
XLogP2.29
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one (CID 6937521) is 4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one is CC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc21.
What is the InChIKey of 4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is HCHHWOYUIPSLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-8-13(14(19)16-15-8)11-7-17(9(2)18)12-6-4-3-5-10(11)12/h3-7H,1-2H3,(H2,15,16,19).
What are the key properties of 4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one?
4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 255.28 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 6937521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).