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

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

3-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636083) has the molecular formula C20H18BrClF3N3O and a molecular weight of 488.74 g/mol. Its IUPAC name is 3-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name	3-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
PubChem CID	154636083
Molecular Formula	C20H18BrClF3N3O
Molecular Weight	488.74 g/mol
Exact Mass	487.03
IUPAC Name	3-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILES	CC1(O)CC(n2ncc(-c3[nH]cc(-c4ccccc4Cl)c3CBr)c2C(F)(F)F)C1
InChI	InChI=1S/C20H18BrClF3N3O/c1-19(29)6-11(7-19)28-18(20(23,24)25)15(10-27-28)17-13(8-21)14(9-26-17)12-4-2-3-5-16(12)22/h2-5,9-11,26,29H,6-8H2,1H3
InChIKey	SMUUNYVNDXMPDX-UHFFFAOYSA-N
XLogP	6.20
TPSA	53.84 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.74
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

The IUPAC name of 3-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 154636083) is 3-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

What is the SMILES notation for 3-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

The canonical SMILES for 3-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is CC1(O)CC(n2ncc(-c3[nH]cc(-c4ccccc4Cl)c3CBr)c2C(F)(F)F)C1.

What is the InChIKey of 3-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

The InChIKey is SMUUNYVNDXMPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClF3N3O/c1-19(29)6-11(7-19)28-18(20(23,24)25)15(10-27-28)17-13(8-21)14(9-26-17)12-4-2-3-5-16(12)22/h2-5,9-11,26,29H,6-8H2,1H3.

What are the key properties of 3-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

3-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 488.74 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).