[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

C26H21ClF3N3O3 — CID 2493887

IUPAC[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C26H21ClF3N3O3/c1-15-12-21(17(3)32(15)20-11-7-8-18(13-20)26(28,29)30)22(34)14-36-25(35)23-16(2)31-33(24(23)27)19-9-5-4-6-10-19/h4-13H,14H2,1-3H3
InChIKeyWHKYDQJBWHQPLF-UHFFFAOYSA-N
MW515.92 g/mol
LogP6.30
Rot. Bonds6

About [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 2493887) has the molecular formula C26H21ClF3N3O3 and a molecular weight of 515.92 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID2493887
Molecular FormulaC26H21ClF3N3O3
Molecular Weight515.92 g/mol
Exact Mass515.12
IUPAC Name[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C26H21ClF3N3O3/c1-15-12-21(17(3)32(15)20-11-7-8-18(13-20)26(28,29)30)22(34)14-36-25(35)23-16(2)31-33(24(23)27)19-9-5-4-6-10-19/h4-13H,14H2,1-3H3
InChIKeyWHKYDQJBWHQPLF-UHFFFAOYSA-N
XLogP6.30
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (CID 2493887) is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(Cl)c1C(=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] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is WHKYDQJBWHQPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O3/c1-15-12-21(17(3)32(15)20-11-7-8-18(13-20)26(28,29)30)22(34)14-36-25(35)23-16(2)31-33(24(23)27)19-9-5-4-6-10-19/h4-13H,14H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 515.92 g/mol, XLogP of 6.30, 6 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-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2493887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).