furan-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride

C23H24ClN5O2 — CID 44607590

IUPACfuran-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride
SMILESCc1ccc(-c2cc3nc(C)cc([NH+]4CCN(C(=O)c5ccoc5)CC4)n3n2)cc1.[Cl-]
InChIInChI=1S/C23H23N5O2.ClH/c1-16-3-5-18(6-4-16)20-14-21-24-17(2)13-22(28(21)25-20)26-8-10-27(11-9-26)23(29)19-7-12-30-15-19;/h3-7,12-15H,8-11H2,1-2H3;1H
InChIKeyWDUYTGDYYTXMIJ-UHFFFAOYSA-N
MW437.93 g/mol
LogP-0.72
Rot. Bonds3

About furan-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride

furan-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride (PubChem CID 44607590) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is furan-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride.

Molecular Properties

Compound Namefuran-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride
PubChem CID44607590
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Namefuran-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride
SMILESCc1ccc(-c2cc3nc(C)cc([NH+]4CCN(C(=O)c5ccoc5)CC4)n3n2)cc1.[Cl-]
InChIInChI=1S/C23H23N5O2.ClH/c1-16-3-5-18(6-4-16)20-14-21-24-17(2)13-22(28(21)25-20)26-8-10-27(11-9-26)23(29)19-7-12-30-15-19;/h3-7,12-15H,8-11H2,1-2H3;1H
InChIKeyWDUYTGDYYTXMIJ-UHFFFAOYSA-N
XLogP-0.72
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of furan-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride?
The IUPAC name of furan-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride (CID 44607590) is furan-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride.
What is the SMILES notation for furan-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride?
The canonical SMILES for furan-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride is Cc1ccc(-c2cc3nc(C)cc([NH+]4CCN(C(=O)c5ccoc5)CC4)n3n2)cc1.[Cl-].
What is the InChIKey of furan-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride?
The InChIKey is WDUYTGDYYTXMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2.ClH/c1-16-3-5-18(6-4-16)20-14-21-24-17(2)13-22(28(21)25-20)26-8-10-27(11-9-26)23(29)19-7-12-30-15-19;/h3-7,12-15H,8-11H2,1-2H3;1H.
What are the key properties of furan-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride?
furan-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride has a molecular weight of 437.93 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-yl-[4-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-4-ium-1-yl]methanone chloride is sourced from PubChem (CID 44607590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).