lithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

C20H21LiN6O5 — CID 122445435

IUPAClithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCn1cc(NC(=O)c2cccc(Cn3nc(OCCCN)ccc3=O)c2)c(C(=O)[O-])n1.[Li+]
InChIInChI=1S/C20H22N6O5.Li/c1-25-12-15(18(24-25)20(29)30)22-19(28)14-5-2-4-13(10-14)11-26-17(27)7-6-16(23-26)31-9-3-8-21;/h2,4-7,10,12H,3,8-9,11,21H2,1H3,(H,22,28)(H,29,30);/q;+1/p-1
InChIKeyUAQVLMLZWIPOLL-UHFFFAOYSA-M
MW432.37 g/mol
LogP-3.63
Rot. Bonds9

About lithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

lithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (PubChem CID 122445435) has the molecular formula C20H21LiN6O5 and a molecular weight of 432.37 g/mol. Its IUPAC name is lithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namelithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
PubChem CID122445435
Molecular FormulaC20H21LiN6O5
Molecular Weight432.37 g/mol
Exact Mass432.17
IUPAC Namelithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCn1cc(NC(=O)c2cccc(Cn3nc(OCCCN)ccc3=O)c2)c(C(=O)[O-])n1.[Li+]
InChIInChI=1S/C20H22N6O5.Li/c1-25-12-15(18(24-25)20(29)30)22-19(28)14-5-2-4-13(10-14)11-26-17(27)7-6-16(23-26)31-9-3-8-21;/h2,4-7,10,12H,3,8-9,11,21H2,1H3,(H,22,28)(H,29,30);/q;+1/p-1
InChIKeyUAQVLMLZWIPOLL-UHFFFAOYSA-M
XLogP-3.63
TPSA157.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 5-3.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze lithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
CID 129035366
3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 122445440
methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
CID 141493504
3-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzamide
CID 145134299
4-[[3-[(4-chloro-2-methylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19409020
4-[[3-[(2,5-dimethylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410615
4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
CID 140811378
4-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19408944
N,1-dimethyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19408995
4-[[3-[(2,3-dichlorophenoxy)methyl]benzoyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19400530
4-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19400443
methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
CID 19341620

Frequently Asked Questions

What is the IUPAC name of lithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The IUPAC name of lithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (CID 122445435) is lithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for lithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for lithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is Cn1cc(NC(=O)c2cccc(Cn3nc(OCCCN)ccc3=O)c2)c(C(=O)[O-])n1.[Li+].
What is the InChIKey of lithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The InChIKey is UAQVLMLZWIPOLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N6O5.Li/c1-25-12-15(18(24-25)20(29)30)22-19(28)14-5-2-4-13(10-14)11-26-17(27)7-6-16(23-26)31-9-3-8-21;/h2,4-7,10,12H,3,8-9,11,21H2,1H3,(H,22,28)(H,29,30);/q;+1/p-1.
What are the key properties of lithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
lithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate has a molecular weight of 432.37 g/mol, XLogP of -3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 122445435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).