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

C23H21Cl3N4 — CID 45484807

IUPAC3-(1-tert-butylimidazol-4-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
SMILESCc1c(-c2cn(C(C)(C)C)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl3N4/c1-14-21(19-12-29(13-27-19)23(2,3)4)28-30(20-10-9-17(25)11-18(20)26)22(14)15-5-7-16(24)8-6-15/h5-13H,1-4H3
InChIKeyROEYMBOPHKREJX-UHFFFAOYSA-N
MW459.81 g/mol
LogP7.43
Rot. Bonds3

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

3-(1-tert-butylimidazol-4-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole (PubChem CID 45484807) has the molecular formula C23H21Cl3N4 and a molecular weight of 459.81 g/mol. Its IUPAC name is 3-(1-tert-butylimidazol-4-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole.

Molecular Properties

Compound Name3-(1-tert-butylimidazol-4-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
PubChem CID45484807
Molecular FormulaC23H21Cl3N4
Molecular Weight459.81 g/mol
Exact Mass458.08
IUPAC Name3-(1-tert-butylimidazol-4-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
SMILESCc1c(-c2cn(C(C)(C)C)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl3N4/c1-14-21(19-12-29(13-27-19)23(2,3)4)28-30(20-10-9-17(25)11-18(20)26)22(14)15-5-7-16(24)8-6-15/h5-13H,1-4H3
InChIKeyROEYMBOPHKREJX-UHFFFAOYSA-N
XLogP7.43
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.81
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butylimidazol-4-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole?
The IUPAC name of 3-(1-tert-butylimidazol-4-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole (CID 45484807) is 3-(1-tert-butylimidazol-4-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole.
What is the SMILES notation for 3-(1-tert-butylimidazol-4-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole?
The canonical SMILES for 3-(1-tert-butylimidazol-4-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole is Cc1c(-c2cn(C(C)(C)C)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(1-tert-butylimidazol-4-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole?
The InChIKey is ROEYMBOPHKREJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N4/c1-14-21(19-12-29(13-27-19)23(2,3)4)28-30(20-10-9-17(25)11-18(20)26)22(14)15-5-7-16(24)8-6-15/h5-13H,1-4H3.
What are the key properties of 3-(1-tert-butylimidazol-4-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole?
3-(1-tert-butylimidazol-4-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole has a molecular weight of 459.81 g/mol, XLogP of 7.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butylimidazol-4-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole is sourced from PubChem (CID 45484807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).