1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone

C8H13N3O — CID 20703770

IUPAC1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone
SMILESCNc1c(C(C)=O)c(C)nn1C
InChIInChI=1S/C8H13N3O/c1-5-7(6(2)12)8(9-3)11(4)10-5/h9H,1-4H3
InChIKeyARAMTONVKILTCV-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.97
Rot. Bonds2

About 1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone

1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone (PubChem CID 20703770) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone
PubChem CID20703770
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone
SMILESCNc1c(C(C)=O)c(C)nn1C
InChIInChI=1S/C8H13N3O/c1-5-7(6(2)12)8(9-3)11(4)10-5/h9H,1-4H3
InChIKeyARAMTONVKILTCV-UHFFFAOYSA-N
XLogP0.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone (CID 20703770) is 1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone is CNc1c(C(C)=O)c(C)nn1C.
What is the InChIKey of 1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone?
The InChIKey is ARAMTONVKILTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-5-7(6(2)12)8(9-3)11(4)10-5/h9H,1-4H3.
What are the key properties of 1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone?
1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone has a molecular weight of 167.21 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]ethanone is sourced from PubChem (CID 20703770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).