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

C18H19ClN4O3 — CID 109112404

IUPACmethyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccc(C(=O)NC3CCCC3)nn2)c1
InChIInChI=1S/C18H19ClN4O3/c1-26-18(25)11-6-7-13(19)15(10-11)21-16-9-8-14(22-23-16)17(24)20-12-4-2-3-5-12/h6-10,12H,2-5H2,1H3,(H,20,24)(H,21,23)
InChIKeyHHLRMUGKSOMFTQ-UHFFFAOYSA-N
MW374.83 g/mol
LogP3.33
Rot. Bonds5

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

methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate (PubChem CID 109112404) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate
PubChem CID109112404
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Namemethyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccc(C(=O)NC3CCCC3)nn2)c1
InChIInChI=1S/C18H19ClN4O3/c1-26-18(25)11-6-7-13(19)15(10-11)21-16-9-8-14(22-23-16)17(24)20-12-4-2-3-5-12/h6-10,12H,2-5H2,1H3,(H,20,24)(H,21,23)
InChIKeyHHLRMUGKSOMFTQ-UHFFFAOYSA-N
XLogP3.33
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate
CID 113049545
methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109112030
methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate
CID 109111681
methyl 4-chloro-3-[[6-[(3-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109126986
methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109126784
methyl 6-(cyclopentylcarbamoyl)pyridine-3-carboxylate
CID 31939115
N-cyclohexyl-6-(2,5-dimethylanilino)pyridazine-3-carboxamide
CID 109113061
methyl 4-chloro-3-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112885021
6-(4-chloroanilino)-N-cyclopentylpyridazine-3-carboxamide
CID 109112372
methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate
CID 109125728
methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate
CID 113049521
methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942636

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate (CID 109112404) is methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2ccc(C(=O)NC3CCCC3)nn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate?
The InChIKey is HHLRMUGKSOMFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c1-26-18(25)11-6-7-13(19)15(10-11)21-16-9-8-14(22-23-16)17(24)20-12-4-2-3-5-12/h6-10,12H,2-5H2,1H3,(H,20,24)(H,21,23).
What are the key properties of methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate?
methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate has a molecular weight of 374.83 g/mol, XLogP of 3.33, 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-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 109112404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).