methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate

C16H17ClN4O3 — CID 113049521

IUPACmethyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate
SMILESCCCC(=O)Nc1ccc(Nc2cc(C(=O)OC)ccc2Cl)nn1
InChIInChI=1S/C16H17ClN4O3/c1-3-4-15(22)19-14-8-7-13(20-21-14)18-12-9-10(16(23)24-2)5-6-11(12)17/h5-9H,3-4H2,1-2H3,(H,18,20)(H,19,21,22)
InChIKeyMAXAKEBAFXWOPC-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.40
Rot. Bonds6

About methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate

methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate (PubChem CID 113049521) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate
PubChem CID113049521
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Namemethyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate
SMILESCCCC(=O)Nc1ccc(Nc2cc(C(=O)OC)ccc2Cl)nn1
InChIInChI=1S/C16H17ClN4O3/c1-3-4-15(22)19-14-8-7-13(20-21-14)18-12-9-10(16(23)24-2)5-6-11(12)17/h5-9H,3-4H2,1-2H3,(H,18,20)(H,19,21,22)
InChIKeyMAXAKEBAFXWOPC-UHFFFAOYSA-N
XLogP3.40
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate
CID 113049458
methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate
CID 113049545
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate
CID 113049534
methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate
CID 109125728
methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate
CID 109111681
methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109112030
methyl 4-chloro-3-[[6-[(3-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109126986
N-[6-(3-chloro-2-methylanilino)pyridazin-3-yl]butanamide
CID 113047604
methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109126784
methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109112404
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate (CID 113049521) is methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate is CCCC(=O)Nc1ccc(Nc2cc(C(=O)OC)ccc2Cl)nn1.
What is the InChIKey of methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate?
The InChIKey is MAXAKEBAFXWOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-3-4-15(22)19-14-8-7-13(20-21-14)18-12-9-10(16(23)24-2)5-6-11(12)17/h5-9H,3-4H2,1-2H3,(H,18,20)(H,19,21,22).
What are the key properties of methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate?
methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate has a molecular weight of 348.79 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate is sourced from PubChem (CID 113049521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).