ethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate

C13H13FN2O2 — CID 54196653

IUPACethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cc(F)cn2)cc1
InChIInChI=1S/C13H13FN2O2/c1-2-18-13(17)7-10-3-5-12(6-4-10)16-9-11(14)8-15-16/h3-6,8-9H,2,7H2,1H3
InChIKeyPMGZNTMSOCBKJD-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.12
Rot. Bonds4

About ethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate

ethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate (PubChem CID 54196653) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate
PubChem CID54196653
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Nameethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cc(F)cn2)cc1
InChIInChI=1S/C13H13FN2O2/c1-2-18-13(17)7-10-3-5-12(6-4-10)16-9-11(14)8-15-16/h3-6,8-9H,2,7H2,1H3
InChIKeyPMGZNTMSOCBKJD-UHFFFAOYSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate (CID 54196653) is ethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate is CCOC(=O)Cc1ccc(-n2cc(F)cn2)cc1.
What is the InChIKey of ethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate?
The InChIKey is PMGZNTMSOCBKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-2-18-13(17)7-10-3-5-12(6-4-10)16-9-11(14)8-15-16/h3-6,8-9H,2,7H2,1H3.
What are the key properties of ethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate?
ethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate has a molecular weight of 248.26 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluoropyrazol-1-yl)phenyl]acetate is sourced from PubChem (CID 54196653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).