5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one

C12H12N8O — CID 23996919

IUPAC5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1c(C=Nn2nnnc2N)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C12H12N8O/c1-8-10(7-14-20-12(13)15-17-18-20)16-19(11(8)21)9-5-3-2-4-6-9/h2-7,16H,1H3,(H2,13,15,18)
InChIKeyPWSKXJAUCADZHR-UHFFFAOYSA-N
MW284.28 g/mol
LogP-0.08
Rot. Bonds3

About 5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one

5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 23996919) has the molecular formula C12H12N8O and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID23996919
Molecular FormulaC12H12N8O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1c(C=Nn2nnnc2N)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C12H12N8O/c1-8-10(7-14-20-12(13)15-17-18-20)16-19(11(8)21)9-5-3-2-4-6-9/h2-7,16H,1H3,(H2,13,15,18)
InChIKeyPWSKXJAUCADZHR-UHFFFAOYSA-N
XLogP-0.08
TPSA119.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one (CID 23996919) is 5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one is Cc1c(C=Nn2nnnc2N)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is PWSKXJAUCADZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N8O/c1-8-10(7-14-20-12(13)15-17-18-20)16-19(11(8)21)9-5-3-2-4-6-9/h2-7,16H,1H3,(H2,13,15,18).
What are the key properties of 5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one?
5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 284.28 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-aminotetrazol-1-yl)iminomethyl]-4-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 23996919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).