ethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate

C20H23FN2O3 — CID 126567514

IUPACethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(OC)ccc2F)c1C1=CCCC1(C)C
InChIInChI=1S/C20H23FN2O3/c1-5-26-19(24)14-12-22-23(17-11-13(25-4)8-9-16(17)21)18(14)15-7-6-10-20(15,2)3/h7-9,11-12H,5-6,10H2,1-4H3
InChIKeyPXFQCBXOWCEDJD-UHFFFAOYSA-N
MW358.41 g/mol
LogP4.40
Rot. Bonds5

About ethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate

ethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate (PubChem CID 126567514) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is ethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate
PubChem CID126567514
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Nameethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(OC)ccc2F)c1C1=CCCC1(C)C
InChIInChI=1S/C20H23FN2O3/c1-5-26-19(24)14-12-22-23(17-11-13(25-4)8-9-16(17)21)18(14)15-7-6-10-20(15,2)3/h7-9,11-12H,5-6,10H2,1-4H3
InChIKeyPXFQCBXOWCEDJD-UHFFFAOYSA-N
XLogP4.40
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate (CID 126567514) is ethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(OC)ccc2F)c1C1=CCCC1(C)C.
What is the InChIKey of ethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate?
The InChIKey is PXFQCBXOWCEDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-5-26-19(24)14-12-22-23(17-11-13(25-4)8-9-16(17)21)18(14)15-7-6-10-20(15,2)3/h7-9,11-12H,5-6,10H2,1-4H3.
What are the key properties of ethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate?
ethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate has a molecular weight of 358.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 126567514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).