methyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate

C14H15N3O3 — CID 138487801

IUPACmethyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)n[nH]c2=O)c(C)c1
InChIInChI=1S/C14H15N3O3/c1-8-6-10(14(19)20-3)4-5-11(8)15-12-7-9(2)16-17-13(12)18/h4-7H,1-3H3,(H,15,16)(H,17,18)
InChIKeyHWPNRRJLUXPNCN-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.92
Rot. Bonds3

About methyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate

methyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate (PubChem CID 138487801) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate
PubChem CID138487801
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Namemethyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)n[nH]c2=O)c(C)c1
InChIInChI=1S/C14H15N3O3/c1-8-6-10(14(19)20-3)4-5-11(8)15-12-7-9(2)16-17-13(12)18/h4-7H,1-3H3,(H,15,16)(H,17,18)
InChIKeyHWPNRRJLUXPNCN-UHFFFAOYSA-N
XLogP1.92
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoic acid
CID 134199752
methyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate
CID 12769659
methyl 4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbenzoate
CID 61260356
methyl 4-(4-chloro-2-methylanilino)-2-methylquinoline-6-carboxylate
CID 730958
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
methyl 3-methyl-4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]benzoate
CID 63997003
methyl 3-methoxy-4-(2-methylanilino)benzoate
CID 69185504
methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate
CID 66174126
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate
CID 68915808

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate?
The IUPAC name of methyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate (CID 138487801) is methyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate is COC(=O)c1ccc(Nc2cc(C)n[nH]c2=O)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate?
The InChIKey is HWPNRRJLUXPNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-8-6-10(14(19)20-3)4-5-11(8)15-12-7-9(2)16-17-13(12)18/h4-7H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of methyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate?
methyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate has a molecular weight of 273.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate is sourced from PubChem (CID 138487801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).