methyl 2-(1-methylpyrazol-4-yl)propanoate

C8H12N2O2 — CID 62395394

IUPACmethyl 2-(1-methylpyrazol-4-yl)propanoate
SMILESCOC(=O)C(C)c1cnn(C)c1
InChIInChI=1S/C8H12N2O2/c1-6(8(11)12-3)7-4-9-10(2)5-7/h4-6H,1-3H3
InChIKeyGOVILENCRWCRAA-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.70
Rot. Bonds2

About methyl 2-(1-methylpyrazol-4-yl)propanoate

methyl 2-(1-methylpyrazol-4-yl)propanoate (PubChem CID 62395394) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 2-(1-methylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1-methylpyrazol-4-yl)propanoate
PubChem CID62395394
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 2-(1-methylpyrazol-4-yl)propanoate
SMILESCOC(=O)C(C)c1cnn(C)c1
InChIInChI=1S/C8H12N2O2/c1-6(8(11)12-3)7-4-9-10(2)5-7/h4-6H,1-3H3
InChIKeyGOVILENCRWCRAA-UHFFFAOYSA-N
XLogP0.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methylpyrazol-4-yl)propanoate?
The IUPAC name of methyl 2-(1-methylpyrazol-4-yl)propanoate (CID 62395394) is methyl 2-(1-methylpyrazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-(1-methylpyrazol-4-yl)propanoate?
The canonical SMILES for methyl 2-(1-methylpyrazol-4-yl)propanoate is COC(=O)C(C)c1cnn(C)c1.
What is the InChIKey of methyl 2-(1-methylpyrazol-4-yl)propanoate?
The InChIKey is GOVILENCRWCRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(8(11)12-3)7-4-9-10(2)5-7/h4-6H,1-3H3.
What are the key properties of methyl 2-(1-methylpyrazol-4-yl)propanoate?
methyl 2-(1-methylpyrazol-4-yl)propanoate has a molecular weight of 168.20 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methylpyrazol-4-yl)propanoate is sourced from PubChem (CID 62395394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).