methyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate

C7H9ClN2O2 — CID 62224370

IUPACmethyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate
SMILESCOC(=O)C(Cl)c1cnn(C)c1
InChIInChI=1S/C7H9ClN2O2/c1-10-4-5(3-9-10)6(8)7(11)12-2/h3-4,6H,1-2H3
InChIKeyGWAMSAVQYYPRSC-UHFFFAOYSA-N
MW188.61 g/mol
LogP0.87
Rot. Bonds2

About methyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate

methyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate (PubChem CID 62224370) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is methyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate
PubChem CID62224370
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Namemethyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate
SMILESCOC(=O)C(Cl)c1cnn(C)c1
InChIInChI=1S/C7H9ClN2O2/c1-10-4-5(3-9-10)6(8)7(11)12-2/h3-4,6H,1-2H3
InChIKeyGWAMSAVQYYPRSC-UHFFFAOYSA-N
XLogP0.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate?
The IUPAC name of methyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate (CID 62224370) is methyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate.
What is the SMILES notation for methyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate?
The canonical SMILES for methyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate is COC(=O)C(Cl)c1cnn(C)c1.
What is the InChIKey of methyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate?
The InChIKey is GWAMSAVQYYPRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-10-4-5(3-9-10)6(8)7(11)12-2/h3-4,6H,1-2H3.
What are the key properties of methyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate?
methyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate has a molecular weight of 188.61 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-(1-methylpyrazol-4-yl)acetate is sourced from PubChem (CID 62224370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).