methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

C23H24N8O4 — CID 122445456

IUPACmethyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cnn(CCN)c3)ccc2=O)c1
InChIInChI=1S/C23H24N8O4/c1-29-14-19(21(28-29)23(34)35-2)26-22(33)16-5-3-4-15(10-16)12-31-20(32)7-6-18(27-31)17-11-25-30(13-17)9-8-24/h3-7,10-11,13-14H,8-9,12,24H2,1-2H3,(H,26,33)
InChIKeyZSQPUQVOVSGOOC-UHFFFAOYSA-N
MW476.50 g/mol
LogP0.89
Rot. Bonds8

About methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (PubChem CID 122445456) has the molecular formula C23H24N8O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
PubChem CID122445456
Molecular FormulaC23H24N8O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Namemethyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cnn(CCN)c3)ccc2=O)c1
InChIInChI=1S/C23H24N8O4/c1-29-14-19(21(28-29)23(34)35-2)26-22(33)16-5-3-4-15(10-16)12-31-20(32)7-6-18(27-31)17-11-25-30(13-17)9-8-24/h3-7,10-11,13-14H,8-9,12,24H2,1-2H3,(H,26,33)
InChIKeyZSQPUQVOVSGOOC-UHFFFAOYSA-N
XLogP0.89
TPSA151.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (CID 122445456) is methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cnn(CCN)c3)ccc2=O)c1.
What is the InChIKey of methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The InChIKey is ZSQPUQVOVSGOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O4/c1-29-14-19(21(28-29)23(34)35-2)26-22(33)16-5-3-4-15(10-16)12-31-20(32)7-6-18(27-31)17-11-25-30(13-17)9-8-24/h3-7,10-11,13-14H,8-9,12,24H2,1-2H3,(H,26,33).
What are the key properties of methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate has a molecular weight of 476.50 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 122445456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).