ethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate

C15H17FN2O2 — CID 87260618

IUPACethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate
SMILESCCOC(=O)C(F)Cc1cnn(-c2ccccc2)c1C
InChIInChI=1S/C15H17FN2O2/c1-3-20-15(19)14(16)9-12-10-17-18(11(12)2)13-7-5-4-6-8-13/h4-8,10,14H,3,9H2,1-2H3
InChIKeyKPRRQTNLYFOYIH-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.62
Rot. Bonds5

About ethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate

ethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate (PubChem CID 87260618) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is ethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate
PubChem CID87260618
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Nameethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate
SMILESCCOC(=O)C(F)Cc1cnn(-c2ccccc2)c1C
InChIInChI=1S/C15H17FN2O2/c1-3-20-15(19)14(16)9-12-10-17-18(11(12)2)13-7-5-4-6-8-13/h4-8,10,14H,3,9H2,1-2H3
InChIKeyKPRRQTNLYFOYIH-UHFFFAOYSA-N
XLogP2.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of ethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate (CID 87260618) is ethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate is CCOC(=O)C(F)Cc1cnn(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate?
The InChIKey is KPRRQTNLYFOYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-3-20-15(19)14(16)9-12-10-17-18(11(12)2)13-7-5-4-6-8-13/h4-8,10,14H,3,9H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate?
ethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate has a molecular weight of 276.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 87260618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).