1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one

C16H19N3O — CID 122703555

IUPAC1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=CCC1c1ccc2[nH]ccc2c1
InChIInChI=1S/C16H19N3O/c1-16(2,3)15(20)19-14(7-9-18-19)12-4-5-13-11(10-12)6-8-17-13/h4-6,8-10,14,17H,7H2,1-3H3
InChIKeyYMTRABOHMTVDQT-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.47
Rot. Bonds1

About 1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one

1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 122703555) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
PubChem CID122703555
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=CCC1c1ccc2[nH]ccc2c1
InChIInChI=1S/C16H19N3O/c1-16(2,3)15(20)19-14(7-9-18-19)12-4-5-13-11(10-12)6-8-17-13/h4-6,8-10,14,17H,7H2,1-3H3
InChIKeyYMTRABOHMTVDQT-UHFFFAOYSA-N
XLogP3.47
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one (CID 122703555) is 1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1N=CCC1c1ccc2[nH]ccc2c1.
What is the InChIKey of 1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YMTRABOHMTVDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-16(2,3)15(20)19-14(7-9-18-19)12-4-5-13-11(10-12)6-8-17-13/h4-6,8-10,14,17H,7H2,1-3H3.
What are the key properties of 1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 269.35 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-indol-5-yl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 122703555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).