[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate

C22H22F3N3O3 — CID 27031536

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCc1cc(C(=O)COC(=O)CCc2cnn(-c3ccccc3)c2)c(C)n1CC(F)(F)F
InChIInChI=1S/C22H22F3N3O3/c1-15-10-19(16(2)27(15)14-22(23,24)25)20(29)13-31-21(30)9-8-17-11-26-28(12-17)18-6-4-3-5-7-18/h3-7,10-12H,8-9,13-14H2,1-2H3
InChIKeyBNLNJCJTODZJGB-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.21
Rot. Bonds8

About [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 27031536) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
PubChem CID27031536
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCc1cc(C(=O)COC(=O)CCc2cnn(-c3ccccc3)c2)c(C)n1CC(F)(F)F
InChIInChI=1S/C22H22F3N3O3/c1-15-10-19(16(2)27(15)14-22(23,24)25)20(29)13-31-21(30)9-8-17-11-26-28(12-17)18-6-4-3-5-7-18/h3-7,10-12H,8-9,13-14H2,1-2H3
InChIKeyBNLNJCJTODZJGB-UHFFFAOYSA-N
XLogP4.21
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate (CID 27031536) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate is Cc1cc(C(=O)COC(=O)CCc2cnn(-c3ccccc3)c2)c(C)n1CC(F)(F)F.
What is the InChIKey of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The InChIKey is BNLNJCJTODZJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-15-10-19(16(2)27(15)14-22(23,24)25)20(29)13-31-21(30)9-8-17-11-26-28(12-17)18-6-4-3-5-7-18/h3-7,10-12H,8-9,13-14H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 433.43 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 27031536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).