[5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone

C18H19N3O2S — CID 22605740

IUPAC[5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESCC(C)S(=O)c1ccc(C2=NN(C(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C18H19N3O2S/c1-13(2)24(23)16-7-5-14(6-8-16)17-9-11-21(20-17)18(22)15-4-3-10-19-12-15/h3-8,10,12-13H,9,11H2,1-2H3
InChIKeyNYGFQNGPWHVBGL-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.85
Rot. Bonds4

About [5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone

[5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (PubChem CID 22605740) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is [5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
PubChem CID22605740
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name[5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESCC(C)S(=O)c1ccc(C2=NN(C(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C18H19N3O2S/c1-13(2)24(23)16-7-5-14(6-8-16)17-9-11-21(20-17)18(22)15-4-3-10-19-12-15/h3-8,10,12-13H,9,11H2,1-2H3
InChIKeyNYGFQNGPWHVBGL-UHFFFAOYSA-N
XLogP2.85
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 12972096
[5-(4-butoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 22605795
[6-(4-methylsulfonylphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-pyridin-3-ylmethanone
CID 22605872
(6-methyl-3-pyridinyl)-(5-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 22605816
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate
CID 9414174
acetic acid;3-propan-2-ylsulfinylpyridine
CID 174749831
(3-fluorophenyl)-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71203455
2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 108533130
[4-(2-methylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 60590538
[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95038925
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95038922
propane-1,2-diol;pyridine-3-carboxylic acid
CID 159503029

Frequently Asked Questions

What is the IUPAC name of [5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (CID 22605740) is [5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is CC(C)S(=O)c1ccc(C2=NN(C(=O)c3cccnc3)CC2)cc1.
What is the InChIKey of [5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The InChIKey is NYGFQNGPWHVBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-13(2)24(23)16-7-5-14(6-8-16)17-9-11-21(20-17)18(22)15-4-3-10-19-12-15/h3-8,10,12-13H,9,11H2,1-2H3.
What are the key properties of [5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
[5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone has a molecular weight of 341.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 22605740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).