[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate

C18H22N8O2 — CID 153296920

IUPAC[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate
SMILESCCC(=NN=C(C)c1ccn[nH]1)OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C18H22N8O2/c1-5-17(22-20-13(3)15-9-10-19-21-15)28-11-14-12(2)7-6-8-16(14)26-18(27)25(4)23-24-26/h6-10H,5,11H2,1-4H3,(H,19,21)
InChIKeyFGADKPVDPOKVIP-UHFFFAOYSA-N
MW382.43 g/mol
LogP1.75
Rot. Bonds6

About [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate

[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate (PubChem CID 153296920) has the molecular formula C18H22N8O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate.

Molecular Properties

Compound Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate
PubChem CID153296920
Molecular FormulaC18H22N8O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate
SMILESCCC(=NN=C(C)c1ccn[nH]1)OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C18H22N8O2/c1-5-17(22-20-13(3)15-9-10-19-21-15)28-11-14-12(2)7-6-8-16(14)26-18(27)25(4)23-24-26/h6-10H,5,11H2,1-4H3,(H,19,21)
InChIKeyFGADKPVDPOKVIP-UHFFFAOYSA-N
XLogP1.75
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate?
The IUPAC name of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate (CID 153296920) is [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate.
What is the SMILES notation for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate?
The canonical SMILES for [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate is CCC(=NN=C(C)c1ccn[nH]1)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-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate?
The InChIKey is FGADKPVDPOKVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2/c1-5-17(22-20-13(3)15-9-10-19-21-15)28-11-14-12(2)7-6-8-16(14)26-18(27)25(4)23-24-26/h6-10H,5,11H2,1-4H3,(H,19,21).
What are the key properties of [2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate?
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate has a molecular weight of 382.43 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate is sourced from PubChem (CID 153296920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).