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

C14H13N3O2 — CID 794288

IUPAC(4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one
SMILESCC(=O)n1cc([C@@H]2C(=O)NN=C2C)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/h3-7,13H,1-2H3,(H,16,19)/t13-/m1/s1
InChIKeyLWAAWXPHUVBIOH-CYBMUJFWSA-N
MW255.28 g/mol
LogP1.89
Rot. Bonds1

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

(4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one (PubChem CID 794288) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is (4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name(4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one
PubChem CID794288
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name(4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one
SMILESCC(=O)n1cc([C@@H]2C(=O)NN=C2C)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/h3-7,13H,1-2H3,(H,16,19)/t13-/m1/s1
InChIKeyLWAAWXPHUVBIOH-CYBMUJFWSA-N
XLogP1.89
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one?
The IUPAC name of (4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one (CID 794288) is (4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for (4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for (4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one is CC(=O)n1cc([C@@H]2C(=O)NN=C2C)c2ccccc21.
What is the InChIKey of (4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one?
The InChIKey is LWAAWXPHUVBIOH-CYBMUJFWSA-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/h3-7,13H,1-2H3,(H,16,19)/t13-/m1/s1.
What are the key properties of (4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one?
(4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one has a molecular weight of 255.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 794288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).