2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one

C13H17N3O — CID 122703734

IUPAC2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1N=CCC1c1ccccn1
InChIInChI=1S/C13H17N3O/c1-13(2,3)12(17)16-11(7-9-15-16)10-6-4-5-8-14-10/h4-6,8-9,11H,7H2,1-3H3
InChIKeyYIUDIFPFHAOQNN-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.39
Rot. Bonds1

About 2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one

2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one (PubChem CID 122703734) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one
PubChem CID122703734
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1N=CCC1c1ccccn1
InChIInChI=1S/C13H17N3O/c1-13(2,3)12(17)16-11(7-9-15-16)10-6-4-5-8-14-10/h4-6,8-9,11H,7H2,1-3H3
InChIKeyYIUDIFPFHAOQNN-UHFFFAOYSA-N
XLogP2.39
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(propan-2-yl)-N'-(pyridin-2-ylmethyl)ethanediamide
CID 2053858
N-(pyridin-2-ylmethyl)acetamide
CID 5084090
N-[3-(dimethylamino)propyl]-N-(pyridin-2-ylmethyl)acetamide
CID 1921168
2-(azepan-1-yl)-2-oxo-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6884226
6-Pyridin-2-ylmethyl-pyridazin-3-ol
CID 3580136
2,2-Dimethyl-1-(3-pyridin-3-yl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 122703584
6-methyl-2-[2-(2-pyridinyl)ethyl]-4,5-dihydro-3(2H)-pyridazinone
CID 1241104
N'-(cyclooctylideneamino)-N-(pyridin-2-ylmethyl)oxamide
CID 5023161
N'-[1-(2-pyridinyl)ethylidene]hexanohydrazide
CID 5720740
N-methyl-2-oxo-2-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]acetamide
CID 9593898
2,2-Dimethyl-1-(3-pyridin-4-yl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 155520427
N~1~-(tert-butyl)-N~2~-(2-pyridinylmethyl)ethanediamide
CID 3114026

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one (CID 122703734) is 2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one is CC(C)(C)C(=O)N1N=CCC1c1ccccn1.
What is the InChIKey of 2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one?
The InChIKey is YIUDIFPFHAOQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-13(2,3)12(17)16-11(7-9-15-16)10-6-4-5-8-14-10/h4-6,8-9,11H,7H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one?
2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3-pyridin-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one is sourced from PubChem (CID 122703734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).