4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

C20H20BrClF3N3O — CID 154636091

IUPAC4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCn1ncc(-c2[nH]cc(-c3ccccc3Cl)c2CBr)c1C(F)(F)F
InChIInChI=1S/C20H20BrClF3N3O/c1-19(2,29)7-8-28-18(20(23,24)25)15(11-27-28)17-13(9-21)14(10-26-17)12-5-3-4-6-16(12)22/h3-6,10-11,26,29H,7-9H2,1-2H3
InChIKeyFUEJSRPLMMGUQE-UHFFFAOYSA-N
MW490.75 g/mol
LogP6.27
Rot. Bonds6

About 4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 154636091) has the molecular formula C20H20BrClF3N3O and a molecular weight of 490.75 g/mol. Its IUPAC name is 4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
PubChem CID154636091
Molecular FormulaC20H20BrClF3N3O
Molecular Weight490.75 g/mol
Exact Mass489.04
IUPAC Name4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCn1ncc(-c2[nH]cc(-c3ccccc3Cl)c2CBr)c1C(F)(F)F
InChIInChI=1S/C20H20BrClF3N3O/c1-19(2,29)7-8-28-18(20(23,24)25)15(11-27-28)17-13(9-21)14(10-26-17)12-5-3-4-6-16(12)22/h3-6,10-11,26,29H,7-9H2,1-2H3
InChIKeyFUEJSRPLMMGUQE-UHFFFAOYSA-N
XLogP6.27
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.75
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636050
3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636067
(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636071
3-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636083
4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-2-methylbutan-2-ol
CID 154636109
3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636112
(2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636172
4-[4-[4-(2-chlorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 154636208
3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636214
3-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636249
(2R)-1-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636250
4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 154636255

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 154636091) is 4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CC(C)(O)CCn1ncc(-c2[nH]cc(-c3ccccc3Cl)c2CBr)c1C(F)(F)F.
What is the InChIKey of 4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?
The InChIKey is FUEJSRPLMMGUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClF3N3O/c1-19(2,29)7-8-28-18(20(23,24)25)15(11-27-28)17-13(9-21)14(10-26-17)12-5-3-4-6-16(12)22/h3-6,10-11,26,29H,7-9H2,1-2H3.
What are the key properties of 4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?
4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 490.75 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 154636091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).