ethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate

C18H20N4O3 — CID 68934272

IUPACethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccn2)c2c1CCC(=CN(C)C)C2=O
InChIInChI=1S/C18H20N4O3/c1-4-25-18(24)15-13-9-8-12(11-21(2)3)17(23)16(13)22(20-15)14-7-5-6-10-19-14/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyRTNCSZMLVSITCJ-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.02
Rot. Bonds4

About ethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate

ethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate (PubChem CID 68934272) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate
PubChem CID68934272
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Nameethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccn2)c2c1CCC(=CN(C)C)C2=O
InChIInChI=1S/C18H20N4O3/c1-4-25-18(24)15-13-9-8-12(11-21(2)3)17(23)16(13)22(20-15)14-7-5-6-10-19-14/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyRTNCSZMLVSITCJ-UHFFFAOYSA-N
XLogP2.02
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate
CID 68936625
ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate
CID 68668519
ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate
CID 68938647
methyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate
CID 141497739
ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 6286598
ethyl 7-oxo-1,6-diphenyl-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 11566693
ethyl 6-(dimethylaminomethylidene)-1-[(2-methylphenyl)methyl]-7-oxo-4,5-dihydroindole-2-carboxylate
CID 162425709
ethyl 4-(aminomethyl)-1-pyridin-2-yl-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 82593396
ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate
CID 171855014
ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 178148487
ethyl pyridine-2-carboxylate
CID 17307
ethyl 1,5-diphenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 122367862

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate?
The IUPAC name of ethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate (CID 68934272) is ethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate.
What is the SMILES notation for ethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate?
The canonical SMILES for ethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccn2)c2c1CCC(=CN(C)C)C2=O.
What is the InChIKey of ethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate?
The InChIKey is RTNCSZMLVSITCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-4-25-18(24)15-13-9-8-12(11-21(2)3)17(23)16(13)22(20-15)14-7-5-6-10-19-14/h5-7,10-11H,4,8-9H2,1-3H3.
What are the key properties of ethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate?
ethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate is sourced from PubChem (CID 68934272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).