[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C30H25F3N4O3 — CID 2490153

IUPAC[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C(\C#N)C(=O)OCC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C30H25F3N4O3/c1-18-13-27(20(3)36(18)25-12-8-9-23(15-25)30(31,32)33)28(38)17-40-29(39)22(16-34)14-26-19(2)35-37(21(26)4)24-10-6-5-7-11-24/h5-15H,17H2,1-4H3/b22-14+
InChIKeyPZKILEBNUPMECZ-HYARGMPZSA-N
MW546.55 g/mol
LogP6.25
Rot. Bonds7

About [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 2490153) has the molecular formula C30H25F3N4O3 and a molecular weight of 546.55 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID2490153
Molecular FormulaC30H25F3N4O3
Molecular Weight546.55 g/mol
Exact Mass546.19
IUPAC Name[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C(\C#N)C(=O)OCC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C30H25F3N4O3/c1-18-13-27(20(3)36(18)25-12-8-9-23(15-25)30(31,32)33)28(38)17-40-29(39)22(16-34)14-26-19(2)35-37(21(26)4)24-10-6-5-7-11-24/h5-15H,17H2,1-4H3/b22-14+
InChIKeyPZKILEBNUPMECZ-HYARGMPZSA-N
XLogP6.25
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 4843429
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2394595
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 4857341
2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
CID 3795472
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 42983762
(Z)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoic acid
CID 2421126
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 3617765
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-[(S)-methylsulfinyl]benzoate
CID 41252640
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 46818899
4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 18231484
(E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
CID 166403522
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 46639690

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 2490153) is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1/C=C(\C#N)C(=O)OCC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is PZKILEBNUPMECZ-HYARGMPZSA-N. The full InChI is InChI=1S/C30H25F3N4O3/c1-18-13-27(20(3)36(18)25-12-8-9-23(15-25)30(31,32)33)28(38)17-40-29(39)22(16-34)14-26-19(2)35-37(21(26)4)24-10-6-5-7-11-24/h5-15H,17H2,1-4H3/b22-14+.
What are the key properties of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 546.55 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2490153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).