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

C21H21ClF3N3O2 — CID 154636186

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

3-[4-[4-(2-chlorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636186) has the molecular formula C21H21ClF3N3O2 and a molecular weight of 439.87 g/mol. Its IUPAC name is 3-[4-[4-(2-chlorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[4-(2-chlorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
• PubChem CID: 154636186
• Molecular Formula: C21H21ClF3N3O2
• Molecular Weight: 439.87 g/mol
• Exact Mass: 439.13
• IUPAC Name: 3-[4-[4-(2-chlorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
• SMILES: COCc1c(-c2ccccc2Cl)c[nH]c1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F
• InChI: InChI=1S/C21H21ClF3N3O2/c1-20(29)7-12(8-20)28-19(21(23,24)25)15(10-27-28)18-16(11-30-2)14(9-26-18)13-5-3-4-6-17(13)22/h3-6,9-10,12,26,29H,7-8,11H2,1-2H3
• InChIKey: GSZDAMVYMDKGTG-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 63.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.87
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-(2-chlorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 154636186) is 3-[4-[4-(2-chlorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

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

The canonical SMILES for 3-[4-[4-(2-chlorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is COCc1c(-c2ccccc2Cl)c[nH]c1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F.

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

The InChIKey is GSZDAMVYMDKGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O2/c1-20(29)7-12(8-20)28-19(21(23,24)25)15(10-27-28)18-16(11-30-2)14(9-26-18)13-5-3-4-6-17(13)22/h3-6,9-10,12,26,29H,7-8,11H2,1-2H3.

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

3-[4-[4-(2-chlorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 439.87 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(2-chlorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).