[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate

C23H19FN2O4S — CID 154858171

IUPAC[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2sccc2F)cc1
InChIInChI=1S/C23H19FN2O4S/c1-29-17-9-7-16(8-10-17)20-13-19(15-5-3-2-4-6-15)25-26(20)21(27)14-30-23(28)22-18(24)11-12-31-22/h2-12,20H,13-14H2,1H3
InChIKeyRVLAIETXWHYNFN-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.43
Rot. Bonds6

About [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate (PubChem CID 154858171) has the molecular formula C23H19FN2O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate
PubChem CID154858171
Molecular FormulaC23H19FN2O4S
Molecular Weight438.48 g/mol
Exact Mass438.10
IUPAC Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2sccc2F)cc1
InChIInChI=1S/C23H19FN2O4S/c1-29-17-9-7-16(8-10-17)20-13-19(15-5-3-2-4-6-15)25-26(20)21(27)14-30-23(28)22-18(24)11-12-31-22/h2-12,20H,13-14H2,1H3
InChIKeyRVLAIETXWHYNFN-UHFFFAOYSA-N
XLogP4.43
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate (CID 154858171) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2sccc2F)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate?
The InChIKey is RVLAIETXWHYNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4S/c1-29-17-9-7-16(8-10-17)20-13-19(15-5-3-2-4-6-15)25-26(20)21(27)14-30-23(28)22-18(24)11-12-31-22/h2-12,20H,13-14H2,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorothiophene-2-carboxylate is sourced from PubChem (CID 154858171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).