4,5-dimethyl-1H-pyrazole;ethyl acetate

C9H16N2O2 — CID 175558377

IUPAC4,5-dimethyl-1H-pyrazole;ethyl acetate
SMILESCCOC(C)=O.Cc1cn[nH]c1C
InChIInChI=1S/C5H8N2.C4H8O2/c1-4-3-6-7-5(4)2;1-3-6-4(2)5/h3H,1-2H3,(H,6,7);3H2,1-2H3
InChIKeyPMFZGPUDNDMGGE-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.60
Rot. Bonds1

About 4,5-dimethyl-1H-pyrazole;ethyl acetate

4,5-dimethyl-1H-pyrazole;ethyl acetate (PubChem CID 175558377) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 4,5-dimethyl-1H-pyrazole;ethyl acetate.

Molecular Properties

Compound Name4,5-dimethyl-1H-pyrazole;ethyl acetate
PubChem CID175558377
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name4,5-dimethyl-1H-pyrazole;ethyl acetate
SMILESCCOC(C)=O.Cc1cn[nH]c1C
InChIInChI=1S/C5H8N2.C4H8O2/c1-4-3-6-7-5(4)2;1-3-6-4(2)5/h3H,1-2H3,(H,6,7);3H2,1-2H3
InChIKeyPMFZGPUDNDMGGE-UHFFFAOYSA-N
XLogP1.60
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1H-pyrazole;ethyl acetate?
The IUPAC name of 4,5-dimethyl-1H-pyrazole;ethyl acetate (CID 175558377) is 4,5-dimethyl-1H-pyrazole;ethyl acetate.
What is the SMILES notation for 4,5-dimethyl-1H-pyrazole;ethyl acetate?
The canonical SMILES for 4,5-dimethyl-1H-pyrazole;ethyl acetate is CCOC(C)=O.Cc1cn[nH]c1C.
What is the InChIKey of 4,5-dimethyl-1H-pyrazole;ethyl acetate?
The InChIKey is PMFZGPUDNDMGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.C4H8O2/c1-4-3-6-7-5(4)2;1-3-6-4(2)5/h3H,1-2H3,(H,6,7);3H2,1-2H3.
What are the key properties of 4,5-dimethyl-1H-pyrazole;ethyl acetate?
4,5-dimethyl-1H-pyrazole;ethyl acetate has a molecular weight of 184.24 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1H-pyrazole;ethyl acetate is sourced from PubChem (CID 175558377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).