ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

C14H16N2O2 — CID 2741137

IUPACethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C14H16N2O2/c1-4-18-14(17)12-5-7-13(8-6-12)16-11(3)9-10(2)15-16/h5-9H,4H2,1-3H3
InChIKeyBZKAPKRQMNXYNG-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.67
Rot. Bonds3

About ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2741137) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2741137
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C14H16N2O2/c1-4-18-14(17)12-5-7-13(8-6-12)16-11(3)9-10(2)15-16/h5-9H,4H2,1-3H3
InChIKeyBZKAPKRQMNXYNG-UHFFFAOYSA-N
XLogP2.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2741137) is ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is CCOC(=O)c1ccc(-n2nc(C)cc2C)cc1.
What is the InChIKey of ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is BZKAPKRQMNXYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-4-18-14(17)12-5-7-13(8-6-12)16-11(3)9-10(2)15-16/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 244.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2741137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).