1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol

C28H20Cl2F3N5O — CID 169148079

About 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol

1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol (PubChem CID 169148079) has the molecular formula C28H20Cl2F3N5O and a molecular weight of 570.40 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol
• PubChem CID: 169148079
• Molecular Formula: C28H20Cl2F3N5O
• Molecular Weight: 570.40 g/mol
• Exact Mass: 569.10
• IUPAC Name: 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol
• SMILES: OC1CCN(c2cc(-c3ccc(C(F)(F)F)nc3)n3nc(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3n2)C1
• InChI: InChI=1S/C28H20Cl2F3N5O/c29-18-8-5-16(6-9-18)25-26(20-3-1-2-4-21(20)30)36-38-22(17-7-10-23(34-14-17)28(31,32)33)13-24(35-27(25)38)37-12-11-19(39)15-37/h1-10,13-14,19,39H,11-12,15H2
• InChIKey: PKKVSHRVJREGNB-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 66.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.40
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol?

The IUPAC name of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol (CID 169148079) is 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol?

The canonical SMILES for 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol is OC1CCN(c2cc(-c3ccc(C(F)(F)F)nc3)n3nc(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3n2)C1.

What is the InChIKey of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol?

The InChIKey is PKKVSHRVJREGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2F3N5O/c29-18-8-5-16(6-9-18)25-26(20-3-1-2-4-21(20)30)36-38-22(17-7-10-23(34-14-17)28(31,32)33)13-24(35-27(25)38)37-12-11-19(39)15-37/h1-10,13-14,19,39H,11-12,15H2.

What are the key properties of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol?

1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol has a molecular weight of 570.40 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 169148079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).