methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate

C19H21ClN4O3 — CID 109125990

IUPACmethyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(N3CCCC(C)C3)nn2)c1
InChIInChI=1S/C19H21ClN4O3/c1-12-4-3-9-24(11-12)17-8-7-15(22-23-17)18(25)21-16-10-13(19(26)27-2)5-6-14(16)20/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,21,25)
InChIKeyGNZBUXOPYPEIMJ-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.41
Rot. Bonds4

About methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate

methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate (PubChem CID 109125990) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate
PubChem CID109125990
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Namemethyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(N3CCCC(C)C3)nn2)c1
InChIInChI=1S/C19H21ClN4O3/c1-12-4-3-9-24(11-12)17-8-7-15(22-23-17)18(25)21-16-10-13(19(26)27-2)5-6-14(16)20/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,21,25)
InChIKeyGNZBUXOPYPEIMJ-UHFFFAOYSA-N
XLogP3.41
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate
CID 109126408
methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109240868
N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)pyridazine-3-carboxamide
CID 109126021
methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112876594
N-(2-ethoxyphenyl)-6-(3-methylpiperidin-1-yl)pyridazine-3-carboxamide
CID 109125972
methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109342274
N-tert-butyl-6-(3-methylpiperidin-1-yl)pyridazine-3-carboxamide
CID 109124840
methyl 4-chloro-3-[[2-(3-methylpiperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109140447
6-(3-methylpiperidin-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyridazine-3-carboxamide
CID 109125996
N-(4-cyanophenyl)-6-(3-methylpiperidin-1-yl)pyridazine-3-carboxamide
CID 109126028
N-butan-2-yl-6-(3-methylpiperidin-1-yl)pyridazine-3-carboxamide
CID 109111616
ethyl 6-[(3S)-3-methylpiperidin-1-yl]pyridazine-3-carboxylate
CID 129495548

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate (CID 109125990) is methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(N3CCCC(C)C3)nn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate?
The InChIKey is GNZBUXOPYPEIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-12-4-3-9-24(11-12)17-8-7-15(22-23-17)18(25)21-16-10-13(19(26)27-2)5-6-14(16)20/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,21,25).
What are the key properties of methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate has a molecular weight of 388.86 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109125990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).