1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone

C10H16N2O2 — CID 58057170

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)CO
InChIInChI=1S/C10H16N2O2/c1-10(2,3)9-5-7(8(14)6-13)12(4)11-9/h5,13H,6H2,1-4H3
InChIKeyVKORBVMQDYNBTG-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.89
Rot. Bonds2

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone

1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone (PubChem CID 58057170) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone
PubChem CID58057170
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)CO
InChIInChI=1S/C10H16N2O2/c1-10(2,3)9-5-7(8(14)6-13)12(4)11-9/h5,13H,6H2,1-4H3
InChIKeyVKORBVMQDYNBTG-UHFFFAOYSA-N
XLogP0.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone (CID 58057170) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone is Cn1nc(C(C)(C)C)cc1C(=O)CO.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone?
The InChIKey is VKORBVMQDYNBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-10(2,3)9-5-7(8(14)6-13)12(4)11-9/h5,13H,6H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone has a molecular weight of 196.25 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-hydroxyethanone is sourced from PubChem (CID 58057170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).