6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C14H12N6O — CID 123325189

IUPAC6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILES[C-]#[N+]c1c[nH]n2c(=O)c(CC)c(Cc3cncnc3)nc12
InChIInChI=1S/C14H12N6O/c1-3-10-11(4-9-5-16-8-17-6-9)19-13-12(15-2)7-18-20(13)14(10)21/h5-8,18H,3-4H2,1H3
InChIKeyVEXGFYZMTZBGBD-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.52
Rot. Bonds3

About 6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 123325189) has the molecular formula C14H12N6O and a molecular weight of 280.29 g/mol. Its IUPAC name is 6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID123325189
Molecular FormulaC14H12N6O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILES[C-]#[N+]c1c[nH]n2c(=O)c(CC)c(Cc3cncnc3)nc12
InChIInChI=1S/C14H12N6O/c1-3-10-11(4-9-5-16-8-17-6-9)19-13-12(15-2)7-18-20(13)14(10)21/h5-8,18H,3-4H2,1H3
InChIKeyVEXGFYZMTZBGBD-UHFFFAOYSA-N
XLogP1.52
TPSA80.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 123325189) is 6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is [C-]#[N+]c1c[nH]n2c(=O)c(CC)c(Cc3cncnc3)nc12.
What is the InChIKey of 6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VEXGFYZMTZBGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O/c1-3-10-11(4-9-5-16-8-17-6-9)19-13-12(15-2)7-18-20(13)14(10)21/h5-8,18H,3-4H2,1H3.
What are the key properties of 6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 280.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-isocyano-5-(pyrimidin-5-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 123325189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).