2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one

C20H22N4O3 — CID 170013408

IUPAC2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one
SMILESCCCCCC(=O)c1ccc(-n2[nH]cc(-c3ccc(OC)nc3)c2=O)nc1
InChIInChI=1S/C20H22N4O3/c1-3-4-5-6-17(25)15-7-9-18(21-12-15)24-20(26)16(13-23-24)14-8-10-19(27-2)22-11-14/h7-13,23H,3-6H2,1-2H3
InChIKeyCRMQLQFEBOHHJC-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.39
Rot. Bonds8

About 2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one

2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one (PubChem CID 170013408) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one
PubChem CID170013408
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one
SMILESCCCCCC(=O)c1ccc(-n2[nH]cc(-c3ccc(OC)nc3)c2=O)nc1
InChIInChI=1S/C20H22N4O3/c1-3-4-5-6-17(25)15-7-9-18(21-12-15)24-20(26)16(13-23-24)14-8-10-19(27-2)22-11-14/h7-13,23H,3-6H2,1-2H3
InChIKeyCRMQLQFEBOHHJC-UHFFFAOYSA-N
XLogP3.39
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 168846315
6-[4-(2-methoxy-4-pyridinyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methylbutan-2-yl)pyridine-3-carboxamide
CID 123730098
6-(6-methoxy-3-pyridinyl)-6-oxohexanal
CID 130369163
6-[4-(2-methoxy-4-pyridinyl)-3-oxo-1H-pyrazol-2-yl]-N-(piperidin-1-ylmethyl)pyridine-3-carboxamide
CID 135129676
ethane;6-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)pyridine-3-carboxamide
CID 143687198
6-[4-(4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]-N-methylsulfonylpyridine-3-carboxamide
CID 156860293
6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide
CID 172744078
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(6-methoxypyridazin-3-yl)undecan-1-one
CID 103373382
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132

Frequently Asked Questions

What is the IUPAC name of 2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one (CID 170013408) is 2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one is CCCCCC(=O)c1ccc(-n2[nH]cc(-c3ccc(OC)nc3)c2=O)nc1.
What is the InChIKey of 2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one?
The InChIKey is CRMQLQFEBOHHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-3-4-5-6-17(25)15-7-9-18(21-12-15)24-20(26)16(13-23-24)14-8-10-19(27-2)22-11-14/h7-13,23H,3-6H2,1-2H3.
What are the key properties of 2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one?
2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one has a molecular weight of 366.42 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one is sourced from PubChem (CID 170013408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).