methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate

C20H17ClN4O3 — CID 109119781

IUPACmethyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(C(=O)NCc3ccccc3Cl)nn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-28-20(27)13-6-4-7-15(11-13)23-18-10-9-17(24-25-18)19(26)22-12-14-5-2-3-8-16(14)21/h2-11H,12H2,1H3,(H,22,26)(H,23,25)
InChIKeyNHXKQHCLQVCJPF-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.59
Rot. Bonds6

About methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate

methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate (PubChem CID 109119781) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate
PubChem CID109119781
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(C(=O)NCc3ccccc3Cl)nn2)c1
InChIInChI=1S/C20H17ClN4O3/c1-28-20(27)13-6-4-7-15(11-13)23-18-10-9-17(24-25-18)19(26)22-12-14-5-2-3-8-16(14)21/h2-11H,12H2,1H3,(H,22,26)(H,23,25)
InChIKeyNHXKQHCLQVCJPF-UHFFFAOYSA-N
XLogP3.59
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate with MolForge

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Related Compounds

6-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]pyridazine-3-carboxamide
CID 109119776
N-[(2-chlorophenyl)methyl]-6-(3-methoxyanilino)pyridazine-3-carboxamide
CID 109119766
N-[(2-chlorophenyl)methyl]-6-(3-fluoroanilino)pyridazine-3-carboxamide
CID 109119784
methyl 3-[[6-(phenylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109126698
methyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109111297
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128785
methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129789
methyl 3-[[6-(4-chloroanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128748
methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109368691
methyl 3-[[6-(diethylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109124468
6-(3-chloro-4-fluoroanilino)-N-[(2-methoxyphenyl)methyl]pyridazine-3-carboxamide
CID 109120120
5-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]pyridine-2-carboxamide
CID 109189885

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate (CID 109119781) is methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate is COC(=O)c1cccc(Nc2ccc(C(=O)NCc3ccccc3Cl)nn2)c1.
What is the InChIKey of methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate?
The InChIKey is NHXKQHCLQVCJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-28-20(27)13-6-4-7-15(11-13)23-18-10-9-17(24-25-18)19(26)22-12-14-5-2-3-8-16(14)21/h2-11H,12H2,1H3,(H,22,26)(H,23,25).
What are the key properties of methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate?
methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate has a molecular weight of 396.83 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 109119781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).