1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one

C25H26ClF3N4O — CID 90249425

IUPAC1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one
SMILESC=CCC(C(=O)Cc1cnn(-c2ccc(Cl)cc2)c1C(C)C)n1c(C)nc(C(F)(F)F)c1C=C
InChIInChI=1S/C25H26ClF3N4O/c1-6-8-21(32-16(5)31-24(20(32)7-2)25(27,28)29)22(34)13-17-14-30-33(23(17)15(3)4)19-11-9-18(26)10-12-19/h6-7,9-12,14-15,21H,1-2,8,13H2,3-5H3
InChIKeyYZIUZVQVIBVNTP-UHFFFAOYSA-N
MW490.96 g/mol
LogP6.74
Rot. Bonds9

About 1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one

1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one (PubChem CID 90249425) has the molecular formula C25H26ClF3N4O and a molecular weight of 490.96 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one
PubChem CID90249425
Molecular FormulaC25H26ClF3N4O
Molecular Weight490.96 g/mol
Exact Mass490.17
IUPAC Name1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one
SMILESC=CCC(C(=O)Cc1cnn(-c2ccc(Cl)cc2)c1C(C)C)n1c(C)nc(C(F)(F)F)c1C=C
InChIInChI=1S/C25H26ClF3N4O/c1-6-8-21(32-16(5)31-24(20(32)7-2)25(27,28)29)22(34)13-17-14-30-33(23(17)15(3)4)19-11-9-18(26)10-12-19/h6-7,9-12,14-15,21H,1-2,8,13H2,3-5H3
InChIKeyYZIUZVQVIBVNTP-UHFFFAOYSA-N
XLogP6.74
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.96
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one (CID 90249425) is 1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one is C=CCC(C(=O)Cc1cnn(-c2ccc(Cl)cc2)c1C(C)C)n1c(C)nc(C(F)(F)F)c1C=C.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one?
The InChIKey is YZIUZVQVIBVNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O/c1-6-8-21(32-16(5)31-24(20(32)7-2)25(27,28)29)22(34)13-17-14-30-33(23(17)15(3)4)19-11-9-18(26)10-12-19/h6-7,9-12,14-15,21H,1-2,8,13H2,3-5H3.
What are the key properties of 1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one?
1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one has a molecular weight of 490.96 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-ethenyl-2-methyl-4-(trifluoromethyl)imidazol-1-yl]hex-5-en-2-one is sourced from PubChem (CID 90249425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).