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

C19H21N3O2 — CID 22605795

IUPAC[5-(4-butoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESCCCCOc1ccc(C2=NN(C(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C19H21N3O2/c1-2-3-13-24-17-8-6-15(7-9-17)18-10-12-22(21-18)19(23)16-5-4-11-20-14-16/h4-9,11,14H,2-3,10,12-13H2,1H3
InChIKeyOPNUZRTXUCQBQO-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.51
Rot. Bonds6

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

[5-(4-butoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (PubChem CID 22605795) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is [5-(4-butoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[5-(4-butoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
PubChem CID22605795
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name[5-(4-butoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESCCCCOc1ccc(C2=NN(C(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C19H21N3O2/c1-2-3-13-24-17-8-6-15(7-9-17)18-10-12-22(21-18)19(23)16-5-4-11-20-14-16/h4-9,11,14H,2-3,10,12-13H2,1H3
InChIKeyOPNUZRTXUCQBQO-UHFFFAOYSA-N
XLogP3.51
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 12972096
[5-(4-propan-2-ylsulfinylphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 22605740
[6-(4-methylsulfonylphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-pyridin-3-ylmethanone
CID 22605872
(4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808477
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate
CID 9414174
(6-methyl-3-pyridinyl)-(5-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 22605816
3-(4-pentoxyphenyl)-1-pyridin-3-ylpropan-1-one
CID 82185385
(3-fluorophenyl)-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71203455
N'-(4-pentoxybenzoyl)-4-pyridin-3-ylbenzohydrazide
CID 58858349
1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347771
3-[1-(4-butoxyphenyl)prop-1-en-2-yl]pyridine
CID 139780821
2-(4-methylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134011024

Frequently Asked Questions

What is the IUPAC name of [5-(4-butoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [5-(4-butoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (CID 22605795) is [5-(4-butoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [5-(4-butoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [5-(4-butoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is CCCCOc1ccc(C2=NN(C(=O)c3cccnc3)CC2)cc1.
What is the InChIKey of [5-(4-butoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The InChIKey is OPNUZRTXUCQBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-2-3-13-24-17-8-6-15(7-9-17)18-10-12-22(21-18)19(23)16-5-4-11-20-14-16/h4-9,11,14H,2-3,10,12-13H2,1H3.
What are the key properties of [5-(4-butoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
[5-(4-butoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone has a molecular weight of 323.40 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-butoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 22605795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).