methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate

C20H17ClN4O3 — CID 113049534

IUPACmethyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccc(NC(=O)c3cccc(C)c3)nn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-4-3-5-13(10-12)19(26)23-18-9-8-17(24-25-18)22-16-11-14(20(27)28-2)6-7-15(16)21/h3-11H,1-2H3,(H,22,24)(H,23,25,26)
InChIKeyDQSZADMEDBOSFI-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.22
Rot. Bonds5

About methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate

methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate (PubChem CID 113049534) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate
PubChem CID113049534
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccc(NC(=O)c3cccc(C)c3)nn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-12-4-3-5-13(10-12)19(26)23-18-9-8-17(24-25-18)22-16-11-14(20(27)28-2)6-7-15(16)21/h3-11H,1-2H3,(H,22,24)(H,23,25,26)
InChIKeyDQSZADMEDBOSFI-UHFFFAOYSA-N
XLogP4.22
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[6-[(3-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109126986
methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate
CID 113049521
methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109126784
methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate
CID 113049545
methyl 2-[(3-methylbenzoyl)amino]pyridine-4-carboxylate
CID 171703679
3-chloro-N-[6-(3-methylanilino)pyridazin-3-yl]benzamide
CID 113045730
methyl 4-chloro-3-[[5-[(3-fluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164660
methyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109289976
methyl 3-[[6-(2,5-dimethylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109127592
methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219178
methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate
CID 109111681
methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109112404

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate (CID 113049534) is methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2ccc(NC(=O)c3cccc(C)c3)nn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate?
The InChIKey is DQSZADMEDBOSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-4-3-5-13(10-12)19(26)23-18-9-8-17(24-25-18)22-16-11-14(20(27)28-2)6-7-15(16)21/h3-11H,1-2H3,(H,22,24)(H,23,25,26).
What are the key properties of methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate?
methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate has a molecular weight of 396.83 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 113049534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).