ethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate

C17H21N3O3 — CID 141253423

IUPACethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(CC)[nH]2)c2c1CCCC2=O
InChIInChI=1S/C17H21N3O3/c1-3-11-8-9-12(18-11)10-20-16-13(6-5-7-14(16)21)15(19-20)17(22)23-4-2/h8-9,18H,3-7,10H2,1-2H3
InChIKeyOPZRGKNWGHFWBY-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.52
Rot. Bonds5

About ethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate

ethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate (PubChem CID 141253423) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate
PubChem CID141253423
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(CC)[nH]2)c2c1CCCC2=O
InChIInChI=1S/C17H21N3O3/c1-3-11-8-9-12(18-11)10-20-16-13(6-5-7-14(16)21)15(19-20)17(22)23-4-2/h8-9,18H,3-7,10H2,1-2H3
InChIKeyOPZRGKNWGHFWBY-UHFFFAOYSA-N
XLogP2.52
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid
CID 82590583
ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 178148487
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
ethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate
CID 151354817
ethyl 1-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 9267927
ethyl 1-(4-methoxy-2-methylphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 130194415
ethyl 6-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-1-(4-methylphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 118087106
ethyl 7-oxo-1,6-diphenyl-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 11566693
ethyl 4,5-dioxo-1,2,3,6,7,8-hexahydroacridine-9-carboxylate
CID 14910849
ethyl 1-(2,4-dimethylphenyl)-6-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 118086934
diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
CID 135309002

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate?
The IUPAC name of ethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate (CID 141253423) is ethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate is CCOC(=O)c1nn(Cc2ccc(CC)[nH]2)c2c1CCCC2=O.
What is the InChIKey of ethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate?
The InChIKey is OPZRGKNWGHFWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-11-8-9-12(18-11)10-20-16-13(6-5-7-14(16)21)15(19-20)17(22)23-4-2/h8-9,18H,3-7,10H2,1-2H3.
What are the key properties of ethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate?
ethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate is sourced from PubChem (CID 141253423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).