methyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate

C7H10N2O3 — CID 45492311

IUPACmethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate
SMILESCOC(=O)CC1C(=O)NN=C1C
InChIInChI=1S/C7H10N2O3/c1-4-5(3-6(10)12-2)7(11)9-8-4/h5H,3H2,1-2H3,(H,9,11)
InChIKeyVGQYIXYOOHAYDW-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.33
Rot. Bonds2

About methyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate

methyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate (PubChem CID 45492311) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is methyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate
PubChem CID45492311
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Namemethyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate
SMILESCOC(=O)CC1C(=O)NN=C1C
InChIInChI=1S/C7H10N2O3/c1-4-5(3-6(10)12-2)7(11)9-8-4/h5H,3H2,1-2H3,(H,9,11)
InChIKeyVGQYIXYOOHAYDW-UHFFFAOYSA-N
XLogP-0.33
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate?
The IUPAC name of methyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate (CID 45492311) is methyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate.
What is the SMILES notation for methyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate?
The canonical SMILES for methyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate is COC(=O)CC1C(=O)NN=C1C.
What is the InChIKey of methyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate?
The InChIKey is VGQYIXYOOHAYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-4-5(3-6(10)12-2)7(11)9-8-4/h5H,3H2,1-2H3,(H,9,11).
What are the key properties of methyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate?
methyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate has a molecular weight of 170.17 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate is sourced from PubChem (CID 45492311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).