2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one

C12H10IN7O — CID 136688449

IUPAC2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=Nc1nn[nH]n1
InChIInChI=1S/C12H10IN7O/c1-7-10(6-14-12-15-18-19-16-12)11(21)20(17-7)9-4-2-8(13)3-5-9/h2-6,17H,1H3,(H,15,16,18,19)
InChIKeyLGLOUXIRIJJZFY-UHFFFAOYSA-N
MW395.16 g/mol
LogP1.34
Rot. Bonds3

About 2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one

2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one (PubChem CID 136688449) has the molecular formula C12H10IN7O and a molecular weight of 395.16 g/mol. Its IUPAC name is 2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one
PubChem CID136688449
Molecular FormulaC12H10IN7O
Molecular Weight395.16 g/mol
Exact Mass395.00
IUPAC Name2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=Nc1nn[nH]n1
InChIInChI=1S/C12H10IN7O/c1-7-10(6-14-12-15-18-19-16-12)11(21)20(17-7)9-4-2-8(13)3-5-9/h2-6,17H,1H3,(H,15,16,18,19)
InChIKeyLGLOUXIRIJJZFY-UHFFFAOYSA-N
XLogP1.34
TPSA104.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.16
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one (CID 136688449) is 2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=Nc1nn[nH]n1.
What is the InChIKey of 2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one?
The InChIKey is LGLOUXIRIJJZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN7O/c1-7-10(6-14-12-15-18-19-16-12)11(21)20(17-7)9-4-2-8(13)3-5-9/h2-6,17H,1H3,(H,15,16,18,19).
What are the key properties of 2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one?
2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one has a molecular weight of 395.16 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-5-methyl-4-(2H-tetrazol-5-yliminomethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 136688449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).