1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one

C13H17N3O2 — CID 82907789

IUPAC1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one
SMILESCc1nn(CCn2ccccc2=O)c(C)c1CO
InChIInChI=1S/C13H17N3O2/c1-10-12(9-17)11(2)16(14-10)8-7-15-6-4-3-5-13(15)18/h3-6,17H,7-9H2,1-2H3
InChIKeyBXJBCYMBUFFAEI-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.85
Rot. Bonds4

About 1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one

1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one (PubChem CID 82907789) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one
PubChem CID82907789
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one
SMILESCc1nn(CCn2ccccc2=O)c(C)c1CO
InChIInChI=1S/C13H17N3O2/c1-10-12(9-17)11(2)16(14-10)8-7-15-6-4-3-5-13(15)18/h3-6,17H,7-9H2,1-2H3
InChIKeyBXJBCYMBUFFAEI-UHFFFAOYSA-N
XLogP0.85
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one?
The IUPAC name of 1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one (CID 82907789) is 1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one is Cc1nn(CCn2ccccc2=O)c(C)c1CO.
What is the InChIKey of 1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one?
The InChIKey is BXJBCYMBUFFAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10-12(9-17)11(2)16(14-10)8-7-15-6-4-3-5-13(15)18/h3-6,17H,7-9H2,1-2H3.
What are the key properties of 1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one?
1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one has a molecular weight of 247.30 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridin-2-one is sourced from PubChem (CID 82907789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).