methyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate

C22H20N4O3 — CID 1234940

IUPACmethyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate
SMILESCOC(=O)c1ccccc1NC=C1CCc2c(c(C)nn2-c2ccccn2)C1=O
InChIInChI=1S/C22H20N4O3/c1-14-20-18(26(25-14)19-9-5-6-12-23-19)11-10-15(21(20)27)13-24-17-8-4-3-7-16(17)22(28)29-2/h3-9,12-13,24H,10-11H2,1-2H3
InChIKeyVLTRNDAJMFGMMH-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.49
Rot. Bonds4

About methyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate

methyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate (PubChem CID 1234940) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is methyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate
PubChem CID1234940
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Namemethyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate
SMILESCOC(=O)c1ccccc1NC=C1CCc2c(c(C)nn2-c2ccccn2)C1=O
InChIInChI=1S/C22H20N4O3/c1-14-20-18(26(25-14)19-9-5-6-12-23-19)11-10-15(21(20)27)13-24-17-8-4-3-7-16(17)22(28)29-2/h3-9,12-13,24H,10-11H2,1-2H3
InChIKeyVLTRNDAJMFGMMH-UHFFFAOYSA-N
XLogP3.49
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate?
The IUPAC name of methyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate (CID 1234940) is methyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate.
What is the SMILES notation for methyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate?
The canonical SMILES for methyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate is COC(=O)c1ccccc1NC=C1CCc2c(c(C)nn2-c2ccccn2)C1=O.
What is the InChIKey of methyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate?
The InChIKey is VLTRNDAJMFGMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14-20-18(26(25-14)19-9-5-6-12-23-19)11-10-15(21(20)27)13-24-17-8-4-3-7-16(17)22(28)29-2/h3-9,12-13,24H,10-11H2,1-2H3.
What are the key properties of methyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate?
methyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate has a molecular weight of 388.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methyl-4-oxo-1-pyridin-2-yl-6,7-dihydroindazol-5-ylidene)methylamino]benzoate is sourced from PubChem (CID 1234940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).