1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one

C13H16N4O — CID 50980869

IUPAC1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one
SMILESCC(=O)Cc1c(C)nn(-c2cncc(N)c2)c1C
InChIInChI=1S/C13H16N4O/c1-8(18)4-13-9(2)16-17(10(13)3)12-5-11(14)6-15-7-12/h5-7H,4,14H2,1-3H3
InChIKeyZDNABDUDAYLEQZ-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.60
Rot. Bonds3

About 1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one

1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one (PubChem CID 50980869) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one
PubChem CID50980869
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one
SMILESCC(=O)Cc1c(C)nn(-c2cncc(N)c2)c1C
InChIInChI=1S/C13H16N4O/c1-8(18)4-13-9(2)16-17(10(13)3)12-5-11(14)6-15-7-12/h5-7H,4,14H2,1-3H3
InChIKeyZDNABDUDAYLEQZ-UHFFFAOYSA-N
XLogP1.60
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one?
The IUPAC name of 1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one (CID 50980869) is 1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one?
The canonical SMILES for 1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one is CC(=O)Cc1c(C)nn(-c2cncc(N)c2)c1C.
What is the InChIKey of 1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one?
The InChIKey is ZDNABDUDAYLEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-8(18)4-13-9(2)16-17(10(13)3)12-5-11(14)6-15-7-12/h5-7H,4,14H2,1-3H3.
What are the key properties of 1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one?
1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one has a molecular weight of 244.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-amino-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]propan-2-one is sourced from PubChem (CID 50980869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).