methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

C24H23N7O4 — CID 122445455

IUPACmethyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cncc(CN)c3)ccc2=O)c1
InChIInChI=1S/C24H23N7O4/c1-30-14-20(22(29-30)24(34)35-2)27-23(33)17-5-3-4-15(8-17)13-31-21(32)7-6-19(28-31)18-9-16(10-25)11-26-12-18/h3-9,11-12,14H,10,13,25H2,1-2H3,(H,27,33)
InChIKeyWYNQCKLPVGFEIG-UHFFFAOYSA-N
MW473.49 g/mol
LogP1.58
Rot. Bonds7

About methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (PubChem CID 122445455) has the molecular formula C24H23N7O4 and a molecular weight of 473.49 g/mol. Its IUPAC name is methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
PubChem CID122445455
Molecular FormulaC24H23N7O4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Namemethyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cncc(CN)c3)ccc2=O)c1
InChIInChI=1S/C24H23N7O4/c1-30-14-20(22(29-30)24(34)35-2)27-23(33)17-5-3-4-15(8-17)13-31-21(32)7-6-19(28-31)18-9-16(10-25)11-26-12-18/h3-9,11-12,14H,10,13,25H2,1-2H3,(H,27,33)
InChIKeyWYNQCKLPVGFEIG-UHFFFAOYSA-N
XLogP1.58
TPSA147.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (CID 122445455) is methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cncc(CN)c3)ccc2=O)c1.
What is the InChIKey of methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The InChIKey is WYNQCKLPVGFEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O4/c1-30-14-20(22(29-30)24(34)35-2)27-23(33)17-5-3-4-15(8-17)13-31-21(32)7-6-19(28-31)18-9-16(10-25)11-26-12-18/h3-9,11-12,14H,10,13,25H2,1-2H3,(H,27,33).
What are the key properties of methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate has a molecular weight of 473.49 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 122445455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).