9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one

C23H27N3O3 — CID 652924

IUPAC9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one
SMILESCC(=O)c1c(C)nn(CC(O)Cn2c3c(c4cc(C)ccc42)CCCC3=O)c1C
InChIInChI=1S/C23H27N3O3/c1-13-8-9-20-19(10-13)18-6-5-7-21(29)23(18)25(20)11-17(28)12-26-15(3)22(16(4)27)14(2)24-26/h8-10,17,28H,5-7,11-12H2,1-4H3
InChIKeyXJUQIVFIWRNALO-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.55
Rot. Bonds5

About 9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one

9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one (PubChem CID 652924) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one.

Molecular Properties

Compound Name9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one
PubChem CID652924
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one
SMILESCC(=O)c1c(C)nn(CC(O)Cn2c3c(c4cc(C)ccc42)CCCC3=O)c1C
InChIInChI=1S/C23H27N3O3/c1-13-8-9-20-19(10-13)18-6-5-7-21(29)23(18)25(20)11-17(28)12-26-15(3)22(16(4)27)14(2)24-26/h8-10,17,28H,5-7,11-12H2,1-4H3
InChIKeyXJUQIVFIWRNALO-UHFFFAOYSA-N
XLogP3.55
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one?
The IUPAC name of 9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one (CID 652924) is 9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one.
What is the SMILES notation for 9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one?
The canonical SMILES for 9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one is CC(=O)c1c(C)nn(CC(O)Cn2c3c(c4cc(C)ccc42)CCCC3=O)c1C.
What is the InChIKey of 9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one?
The InChIKey is XJUQIVFIWRNALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-13-8-9-20-19(10-13)18-6-5-7-21(29)23(18)25(20)11-17(28)12-26-15(3)22(16(4)27)14(2)24-26/h8-10,17,28H,5-7,11-12H2,1-4H3.
What are the key properties of 9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one?
9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one has a molecular weight of 393.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one is sourced from PubChem (CID 652924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).