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Lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate

C24H22LiN5O3 — CID 122445439

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAClithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate
SMILESCc1cc(N)nn1CCc1cccc(-c2ccc(=O)n(Cc3cccc(C(=O)[O-])c3)n2)c1.[Li+]
InChIInChI=1S/C24H23N5O3.Li/c1-16-12-22(25)27-28(16)11-10-17-4-2-6-19(13-17)21-8-9-23(30)29(26-21)15-18-5-3-7-20(14-18)24(31)32;/h2-9,12-14H,10-11,15H2,1H3,(H2,25,27)(H,31,32);/q;+1/p-1
InChIKeySEMGCRWVHZJWCM-UHFFFAOYSA-M
MW435.41 g/mol
LogP-1.34
Rot. Bonds7

About Lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate

Lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate (PubChem CID 122445439) has the molecular formula C24H22LiN5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate.

Molecular Properties

Compound NameLithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate
PubChem CID122445439
Molecular FormulaC24H22LiN5O3
Molecular Weight435.41 g/mol
Exact Mass435.19
IUPAC Namelithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate
SMILESCc1cc(N)nn1CCc1cccc(-c2ccc(=O)n(Cc3cccc(C(=O)[O-])c3)n2)c1.[Li+]
InChIInChI=1S/C24H23N5O3.Li/c1-16-12-22(25)27-28(16)11-10-17-4-2-6-19(13-17)21-8-9-23(30)29(26-21)15-18-5-3-7-20(14-18)24(31)32;/h2-9,12-14H,10-11,15H2,1H3,(H2,25,27)(H,31,32);/q;+1/p-1
InChIKeySEMGCRWVHZJWCM-UHFFFAOYSA-M
XLogP-1.34
TPSA118.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate?
The IUPAC name of Lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate (CID 122445439) is lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate.
What is the SMILES notation for Lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate?
The canonical SMILES for Lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate is Cc1cc(N)nn1CCc1cccc(-c2ccc(=O)n(Cc3cccc(C(=O)[O-])c3)n2)c1.[Li+].
What is the InChIKey of Lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate?
The InChIKey is SEMGCRWVHZJWCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23N5O3.Li/c1-16-12-22(25)27-28(16)11-10-17-4-2-6-19(13-17)21-8-9-23(30)29(26-21)15-18-5-3-7-20(14-18)24(31)32;/h2-9,12-14H,10-11,15H2,1H3,(H2,25,27)(H,31,32);/q;+1/p-1.
What are the key properties of Lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate?
Lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate has a molecular weight of 435.41 g/mol, XLogP of -1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate is sourced from PubChem (CID 122445439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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