methyl 3-(3-methylpyrazol-1-yl)propanoate

C8H12N2O2 — CID 786247

IUPACmethyl 3-(3-methylpyrazol-1-yl)propanoate
SMILESCOC(=O)CCn1ccc(C)n1
InChIInChI=1S/C8H12N2O2/c1-7-3-5-10(9-7)6-4-8(11)12-2/h3,5H,4,6H2,1-2H3
InChIKeyLMOGXBOZXLEWPG-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.75
Rot. Bonds3

About methyl 3-(3-methylpyrazol-1-yl)propanoate

methyl 3-(3-methylpyrazol-1-yl)propanoate (PubChem CID 786247) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 3-(3-methylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-methylpyrazol-1-yl)propanoate
PubChem CID786247
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 3-(3-methylpyrazol-1-yl)propanoate
SMILESCOC(=O)CCn1ccc(C)n1
InChIInChI=1S/C8H12N2O2/c1-7-3-5-10(9-7)6-4-8(11)12-2/h3,5H,4,6H2,1-2H3
InChIKeyLMOGXBOZXLEWPG-UHFFFAOYSA-N
XLogP0.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylpyrazol-1-yl)propanoate?
The IUPAC name of methyl 3-(3-methylpyrazol-1-yl)propanoate (CID 786247) is methyl 3-(3-methylpyrazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(3-methylpyrazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(3-methylpyrazol-1-yl)propanoate is COC(=O)CCn1ccc(C)n1.
What is the InChIKey of methyl 3-(3-methylpyrazol-1-yl)propanoate?
The InChIKey is LMOGXBOZXLEWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-7-3-5-10(9-7)6-4-8(11)12-2/h3,5H,4,6H2,1-2H3.
What are the key properties of methyl 3-(3-methylpyrazol-1-yl)propanoate?
methyl 3-(3-methylpyrazol-1-yl)propanoate has a molecular weight of 168.20 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylpyrazol-1-yl)propanoate is sourced from PubChem (CID 786247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).