methyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate

C26H26N6O4 — CID 122471476

IUPACmethyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCCCc1cncc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4cn(C)nc4C(=O)OC)c3)n2)c1
InChIInChI=1S/C26H26N6O4/c1-4-6-17-11-20(14-27-13-17)21-9-10-23(33)32(29-21)15-18-7-5-8-19(12-18)25(34)28-22-16-31(2)30-24(22)26(35)36-3/h5,7-14,16H,4,6,15H2,1-3H3,(H,28,34)
InChIKeyFXKNDKVHTYMEHV-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.08
Rot. Bonds8

About methyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate

methyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (PubChem CID 122471476) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is methyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
PubChem CID122471476
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC Namemethyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCCCc1cncc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4cn(C)nc4C(=O)OC)c3)n2)c1
InChIInChI=1S/C26H26N6O4/c1-4-6-17-11-20(14-27-13-17)21-9-10-23(33)32(29-21)15-18-7-5-8-19(12-18)25(34)28-22-16-31(2)30-24(22)26(35)36-3/h5,7-14,16H,4,6,15H2,1-3H3,(H,28,34)
InChIKeyFXKNDKVHTYMEHV-UHFFFAOYSA-N
XLogP3.08
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (CID 122471476) is methyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is CCCc1cncc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4cn(C)nc4C(=O)OC)c3)n2)c1.
What is the InChIKey of methyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The InChIKey is FXKNDKVHTYMEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-4-6-17-11-20(14-27-13-17)21-9-10-23(33)32(29-21)15-18-7-5-8-19(12-18)25(34)28-22-16-31(2)30-24(22)26(35)36-3/h5,7-14,16H,4,6,15H2,1-3H3,(H,28,34).
What are the key properties of methyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
methyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate has a molecular weight of 486.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 122471476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).