[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C27H26FN3O4 — CID 2548903

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1C
InChIInChI=1S/C27H26FN3O4/c1-18-15-23(19(2)30(18)13-14-34-3)25(32)17-35-27(33)24-16-31(22-7-5-4-6-8-22)29-26(24)20-9-11-21(28)12-10-20/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyYJIWYNQQMKVBMI-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.78
Rot. Bonds9

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 2548903) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID2548903
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1C
InChIInChI=1S/C27H26FN3O4/c1-18-15-23(19(2)30(18)13-14-34-3)25(32)17-35-27(33)24-16-31(22-7-5-4-6-8-22)29-26(24)20-9-11-21(28)12-10-20/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyYJIWYNQQMKVBMI-UHFFFAOYSA-N
XLogP4.78
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 2548903) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is COCCn1c(C)cc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is YJIWYNQQMKVBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-18-15-23(19(2)30(18)13-14-34-3)25(32)17-35-27(33)24-16-31(22-7-5-4-6-8-22)29-26(24)20-9-11-21(28)12-10-20/h4-12,15-16H,13-14,17H2,1-3H3.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2548903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).