[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate

C23H26N8O2 — CID 142358772

IUPAC[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate
SMILESCCC(=NN=C(C)c1cn(C)c2ncccc12)OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C23H26N8O2/c1-6-21(26-25-16(3)18-13-29(4)22-17(18)10-8-12-24-22)33-14-19-15(2)9-7-11-20(19)31-23(32)30(5)27-28-31/h7-13H,6,14H2,1-5H3
InChIKeyOQZXKWOIUHKJPB-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.91
Rot. Bonds6

About [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate (PubChem CID 142358772) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate.

Molecular Properties

Compound Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate
PubChem CID142358772
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate
SMILESCCC(=NN=C(C)c1cn(C)c2ncccc12)OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C23H26N8O2/c1-6-21(26-25-16(3)18-13-29(4)22-17(18)10-8-12-24-22)33-14-19-15(2)9-7-11-20(19)31-23(32)30(5)27-28-31/h7-13H,6,14H2,1-5H3
InChIKeyOQZXKWOIUHKJPB-UHFFFAOYSA-N
XLogP2.91
TPSA104.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate
CID 153296970
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate
CID 153296920
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1E)-N-[1-(3-methylsulfinylphenyl)ethylidene]propanehydrazonate
CID 121388726
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylidene]propanehydrazonate
CID 153296999
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(2,3-dihydro-1H-inden-5-yl)ethylidene]propanehydrazonate
CID 142358729
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate
CID 172930002
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate
CID 153296946
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[3-[(3-methylphenyl)methoxyimino]butan-2-ylidene]propanehydrazonate
CID 142358758
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N'-[1-(4-fluorophenyl)ethylideneamino]-N,N-dimethylcarbamimidate
CID 153296930
1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118459385
1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118480788
methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate
CID 121388720

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate?
The IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate (CID 142358772) is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate.
What is the SMILES notation for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate?
The canonical SMILES for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate is CCC(=NN=C(C)c1cn(C)c2ncccc12)OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate?
The InChIKey is OQZXKWOIUHKJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-6-21(26-25-16(3)18-13-29(4)22-17(18)10-8-12-24-22)33-14-19-15(2)9-7-11-20(19)31-23(32)30(5)27-28-31/h7-13H,6,14H2,1-5H3.
What are the key properties of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate?
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate has a molecular weight of 446.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanehydrazonate is sourced from PubChem (CID 142358772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).