[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate

C21H24N8O2 — CID 172930002

IUPAC[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate
SMILESC=C=Cn1ccc(/C(C)=N/N=C(/CC)OCc2c(C)cccc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C21H24N8O2/c1-6-12-28-13-11-18(24-28)16(4)22-23-20(7-2)31-14-17-15(3)9-8-10-19(17)29-21(30)27(5)25-26-29/h8-13H,1,7,14H2,2-5H3/b22-16+,23-20-
InChIKeyPQWBURMGJIUZAU-QGANTCJASA-N
MW420.48 g/mol
LogP2.48
Rot. Bonds7

About [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate (PubChem CID 172930002) has the molecular formula C21H24N8O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate.

Molecular Properties

Compound Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate
PubChem CID172930002
Molecular FormulaC21H24N8O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate
SMILESC=C=Cn1ccc(/C(C)=N/N=C(/CC)OCc2c(C)cccc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C21H24N8O2/c1-6-12-28-13-11-18(24-28)16(4)22-23-20(7-2)31-14-17-15(3)9-8-10-19(17)29-21(30)27(5)25-26-29/h8-13H,1,7,14H2,2-5H3/b22-16+,23-20-
InChIKeyPQWBURMGJIUZAU-QGANTCJASA-N
XLogP2.48
TPSA104.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate?
The IUPAC name of [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) is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate.
What is the SMILES notation for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate?
The canonical SMILES for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate is C=C=Cn1ccc(/C(C)=N/N=C(/CC)OCc2c(C)cccc2-n2nnn(C)c2=O)n1.
What is the InChIKey of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate?
The InChIKey is PQWBURMGJIUZAU-QGANTCJASA-N. The full InChI is InChI=1S/C21H24N8O2/c1-6-12-28-13-11-18(24-28)16(4)22-23-20(7-2)31-14-17-15(3)9-8-10-19(17)29-21(30)27(5)25-26-29/h8-13H,1,7,14H2,2-5H3/b22-16+,23-20-.
What are the key properties of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate?
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate has a molecular weight of 420.48 g/mol, XLogP of 2.48, 7 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 (NE,1Z)-N-[1-(1-propa-1,2-dienylpyrazol-3-yl)ethylidene]propanehydrazonate is sourced from PubChem (CID 172930002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).