5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole

C23H19Cl3N4 — CID 45484803

IUPAC5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
SMILESCc1c(-c2cn(C3CCC3)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl3N4/c1-14-22(20-12-29(13-27-20)18-3-2-4-18)28-30(21-10-9-17(25)11-19(21)26)23(14)15-5-7-16(24)8-6-15/h5-13,18H,2-4H2,1H3
InChIKeyMLCNCVBBXLTIHF-UHFFFAOYSA-N
MW457.79 g/mol
LogP7.40
Rot. Bonds4

About 5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole

5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole (PubChem CID 45484803) has the molecular formula C23H19Cl3N4 and a molecular weight of 457.79 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
PubChem CID45484803
Molecular FormulaC23H19Cl3N4
Molecular Weight457.79 g/mol
Exact Mass456.07
IUPAC Name5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
SMILESCc1c(-c2cn(C3CCC3)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl3N4/c1-14-22(20-12-29(13-27-20)18-3-2-4-18)28-30(21-10-9-17(25)11-19(21)26)23(14)15-5-7-16(24)8-6-15/h5-13,18H,2-4H2,1H3
InChIKeyMLCNCVBBXLTIHF-UHFFFAOYSA-N
XLogP7.40
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.79
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole?
The IUPAC name of 5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole (CID 45484803) is 5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole is Cc1c(-c2cn(C3CCC3)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole?
The InChIKey is MLCNCVBBXLTIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N4/c1-14-22(20-12-29(13-27-20)18-3-2-4-18)28-30(21-10-9-17(25)11-19(21)26)23(14)15-5-7-16(24)8-6-15/h5-13,18H,2-4H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole?
5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole has a molecular weight of 457.79 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole is sourced from PubChem (CID 45484803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).