5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one

C12H15N5O — CID 114420822

IUPAC5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1cnn(C)c1C
InChIInChI=1S/C12H15N5O/c1-5-7(2)17-10(11(13)15-12(17)18)9-6-14-16(4)8(9)3/h1,6-7,10H,2-4H3,(H2,13,15,18)
InChIKeyXHAFNLXJNVYWKZ-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.58
Rot. Bonds2

About 5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one

5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one (PubChem CID 114420822) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one
PubChem CID114420822
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1cnn(C)c1C
InChIInChI=1S/C12H15N5O/c1-5-7(2)17-10(11(13)15-12(17)18)9-6-14-16(4)8(9)3/h1,6-7,10H,2-4H3,(H2,13,15,18)
InChIKeyXHAFNLXJNVYWKZ-UHFFFAOYSA-N
XLogP0.58
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one?
The IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one (CID 114420822) is 5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one?
The canonical SMILES for 5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1c1cnn(C)c1C.
What is the InChIKey of 5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one?
The InChIKey is XHAFNLXJNVYWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-5-7(2)17-10(11(13)15-12(17)18)9-6-14-16(4)8(9)3/h1,6-7,10H,2-4H3,(H2,13,15,18).
What are the key properties of 5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one?
5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one has a molecular weight of 245.29 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one is sourced from PubChem (CID 114420822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).