methyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate

C16H13N5O3 — CID 56765900

IUPACmethyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(-n2cccn2)nn1
InChIInChI=1S/C16H13N5O3/c1-24-16(23)11-5-2-3-6-12(11)18-15(22)13-7-8-14(20-19-13)21-10-4-9-17-21/h2-10H,1H3,(H,18,22)
InChIKeyPTPGTIWGOZXPFI-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.70
Rot. Bonds4

About methyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate

methyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 56765900) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate
PubChem CID56765900
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Namemethyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(-n2cccn2)nn1
InChIInChI=1S/C16H13N5O3/c1-24-16(23)11-5-2-3-6-12(11)18-15(22)13-7-8-14(20-19-13)21-10-4-9-17-21/h2-10H,1H3,(H,18,22)
InChIKeyPTPGTIWGOZXPFI-UHFFFAOYSA-N
XLogP1.70
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 56765900) is methyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccc(-n2cccn2)nn1.
What is the InChIKey of methyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The InChIKey is PTPGTIWGOZXPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-24-16(23)11-5-2-3-6-12(11)18-15(22)13-7-8-14(20-19-13)21-10-4-9-17-21/h2-10H,1H3,(H,18,22).
What are the key properties of methyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
methyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 323.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-pyrazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 56765900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).