1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone

C24H24N3O2S+ — CID 10139020

IUPAC1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone
SMILESCc1ccc(C(=O)C[n+]2cccc(-c3cc(CCCOc4ccccc4)[nH]n3)c2)s1
InChIInChI=1S/C24H24N3O2S/c1-18-11-12-24(30-18)23(28)17-27-13-5-7-19(16-27)22-15-20(25-26-22)8-6-14-29-21-9-3-2-4-10-21/h2-5,7,9-13,15-16H,6,8,14,17H2,1H3,(H,25,26)/q+1
InChIKeyHBWJXXZWUNAKAA-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.63
Rot. Bonds9

About 1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone

1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone (PubChem CID 10139020) has the molecular formula C24H24N3O2S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone
PubChem CID10139020
Molecular FormulaC24H24N3O2S+
Molecular Weight418.54 g/mol
Exact Mass418.16
IUPAC Name1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone
SMILESCc1ccc(C(=O)C[n+]2cccc(-c3cc(CCCOc4ccccc4)[nH]n3)c2)s1
InChIInChI=1S/C24H24N3O2S/c1-18-11-12-24(30-18)23(28)17-27-13-5-7-19(16-27)22-15-20(25-26-22)8-6-14-29-21-9-3-2-4-10-21/h2-5,7,9-13,15-16H,6,8,14,17H2,1H3,(H,25,26)/q+1
InChIKeyHBWJXXZWUNAKAA-UHFFFAOYSA-N
XLogP4.63
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone (CID 10139020) is 1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone is Cc1ccc(C(=O)C[n+]2cccc(-c3cc(CCCOc4ccccc4)[nH]n3)c2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone?
The InChIKey is HBWJXXZWUNAKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N3O2S/c1-18-11-12-24(30-18)23(28)17-27-13-5-7-19(16-27)22-15-20(25-26-22)8-6-14-29-21-9-3-2-4-10-21/h2-5,7,9-13,15-16H,6,8,14,17H2,1H3,(H,25,26)/q+1.
What are the key properties of 1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone?
1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone has a molecular weight of 418.54 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone is sourced from PubChem (CID 10139020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).