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

C24H24ClN3O2S — CID 10139019

IUPAC1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride
SMILESCc1ccc(C(=O)C[n+]2cccc(-c3cc(CCCOc4ccccc4)[nH]n3)c2)s1.[Cl-]
InChIInChI=1S/C24H24N3O2S.ClH/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);1H/q+1;/p-1
InChIKeyOVUOKHXQWMXAHU-UHFFFAOYSA-M
MW454.00 g/mol
LogP1.63
Rot. Bonds9

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

1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride (PubChem CID 10139019) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 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 chloride.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride
PubChem CID10139019
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC Name1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride
SMILESCc1ccc(C(=O)C[n+]2cccc(-c3cc(CCCOc4ccccc4)[nH]n3)c2)s1.[Cl-]
InChIInChI=1S/C24H24N3O2S.ClH/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);1H/q+1;/p-1
InChIKeyOVUOKHXQWMXAHU-UHFFFAOYSA-M
XLogP1.63
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 51.63
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 chloride?
The IUPAC name of 1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride (CID 10139019) is 1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride.
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 chloride?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride is Cc1ccc(C(=O)C[n+]2cccc(-c3cc(CCCOc4ccccc4)[nH]n3)c2)s1.[Cl-].
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 chloride?
The InChIKey is OVUOKHXQWMXAHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24N3O2S.ClH/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);1H/q+1;/p-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 chloride?
1-(5-methylthiophen-2-yl)-2-[3-[5-(3-phenoxypropyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride has a molecular weight of 454.00 g/mol, XLogP of 1.63, 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 chloride is sourced from PubChem (CID 10139019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).