ethyl 3-(1-methylpyrazol-3-yl)benzoate

C13H14N2O2 — CID 164615616

IUPACethyl 3-(1-methylpyrazol-3-yl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccn(C)n2)c1
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)11-6-4-5-10(9-11)12-7-8-15(2)14-12/h4-9H,3H2,1-2H3
InChIKeyZNYUQSOWLYOTMT-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.26
Rot. Bonds3

About ethyl 3-(1-methylpyrazol-3-yl)benzoate

ethyl 3-(1-methylpyrazol-3-yl)benzoate (PubChem CID 164615616) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is ethyl 3-(1-methylpyrazol-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(1-methylpyrazol-3-yl)benzoate
PubChem CID164615616
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameethyl 3-(1-methylpyrazol-3-yl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccn(C)n2)c1
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)11-6-4-5-10(9-11)12-7-8-15(2)14-12/h4-9H,3H2,1-2H3
InChIKeyZNYUQSOWLYOTMT-UHFFFAOYSA-N
XLogP2.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methylpyrazol-3-yl)benzoate?
The IUPAC name of ethyl 3-(1-methylpyrazol-3-yl)benzoate (CID 164615616) is ethyl 3-(1-methylpyrazol-3-yl)benzoate.
What is the SMILES notation for ethyl 3-(1-methylpyrazol-3-yl)benzoate?
The canonical SMILES for ethyl 3-(1-methylpyrazol-3-yl)benzoate is CCOC(=O)c1cccc(-c2ccn(C)n2)c1.
What is the InChIKey of ethyl 3-(1-methylpyrazol-3-yl)benzoate?
The InChIKey is ZNYUQSOWLYOTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-17-13(16)11-6-4-5-10(9-11)12-7-8-15(2)14-12/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 3-(1-methylpyrazol-3-yl)benzoate?
ethyl 3-(1-methylpyrazol-3-yl)benzoate has a molecular weight of 230.27 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methylpyrazol-3-yl)benzoate is sourced from PubChem (CID 164615616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).