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

C25H25N7O4 — CID 129034176

IUPACmethyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCNCc1cncc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4cn(C)nc4C(=O)OC)c3)n2)c1
InChIInChI=1S/C25H25N7O4/c1-26-11-17-10-19(13-27-12-17)20-7-8-22(33)32(29-20)14-16-5-4-6-18(9-16)24(34)28-21-15-31(2)30-23(21)25(35)36-3/h4-10,12-13,15,26H,11,14H2,1-3H3,(H,28,34)
InChIKeyGUICDTOTSOFATG-UHFFFAOYSA-N
MW487.52 g/mol
LogP1.85
Rot. Bonds8

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

methyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (PubChem CID 129034176) has the molecular formula C25H25N7O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is methyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
PubChem CID129034176
Molecular FormulaC25H25N7O4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Namemethyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCNCc1cncc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4cn(C)nc4C(=O)OC)c3)n2)c1
InChIInChI=1S/C25H25N7O4/c1-26-11-17-10-19(13-27-12-17)20-7-8-22(33)32(29-20)14-16-5-4-6-18(9-16)24(34)28-21-15-31(2)30-23(21)25(35)36-3/h4-10,12-13,15,26H,11,14H2,1-3H3,(H,28,34)
InChIKeyGUICDTOTSOFATG-UHFFFAOYSA-N
XLogP1.85
TPSA133.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (CID 129034176) is methyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is CNCc1cncc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4cn(C)nc4C(=O)OC)c3)n2)c1.
What is the InChIKey of methyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The InChIKey is GUICDTOTSOFATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4/c1-26-11-17-10-19(13-27-12-17)20-7-8-22(33)32(29-20)14-16-5-4-6-18(9-16)24(34)28-21-15-31(2)30-23(21)25(35)36-3/h4-10,12-13,15,26H,11,14H2,1-3H3,(H,28,34).
What are the key properties of methyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
methyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate has a molecular weight of 487.52 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 129034176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).