imino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium

C18H19N6O2+ — CID 131632917

IUPACimino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium
SMILESCOC(=O)CCc1c(C)nc2cc(-c3ccc(N=[N+]=N)cc3)nn2c1C
InChIInChI=1S/C18H19N6O2/c1-11-15(8-9-18(25)26-3)12(2)24-17(20-11)10-16(22-24)13-4-6-14(7-5-13)21-23-19/h4-7,10,19H,8-9H2,1-3H3/q+1
InChIKeyANCTYZUDLURJNN-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.30
Rot. Bonds5

About imino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium

imino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium (PubChem CID 131632917) has the molecular formula C18H19N6O2+ and a molecular weight of 351.39 g/mol. Its IUPAC name is imino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium.

Molecular Properties

Compound Nameimino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium
PubChem CID131632917
Molecular FormulaC18H19N6O2+
Molecular Weight351.39 g/mol
Exact Mass351.16
IUPAC Nameimino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium
SMILESCOC(=O)CCc1c(C)nc2cc(-c3ccc(N=[N+]=N)cc3)nn2c1C
InChIInChI=1S/C18H19N6O2/c1-11-15(8-9-18(25)26-3)12(2)24-17(20-11)10-16(22-24)13-4-6-14(7-5-13)21-23-19/h4-7,10,19H,8-9H2,1-3H3/q+1
InChIKeyANCTYZUDLURJNN-UHFFFAOYSA-N
XLogP3.30
TPSA106.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of imino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium?
The IUPAC name of imino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium (CID 131632917) is imino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium.
What is the SMILES notation for imino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium?
The canonical SMILES for imino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium is COC(=O)CCc1c(C)nc2cc(-c3ccc(N=[N+]=N)cc3)nn2c1C.
What is the InChIKey of imino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium?
The InChIKey is ANCTYZUDLURJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N6O2/c1-11-15(8-9-18(25)26-3)12(2)24-17(20-11)10-16(22-24)13-4-6-14(7-5-13)21-23-19/h4-7,10,19H,8-9H2,1-3H3/q+1.
What are the key properties of imino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium?
imino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium has a molecular weight of 351.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[4-[6-(3-methoxy-3-oxopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]iminoazanium is sourced from PubChem (CID 131632917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).