2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine

C23H19Cl2F3N6O2S — CID 11330582

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine
SMILESO=S(=O)(CC(F)(F)F)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)n(-c4ccccc4Cl)nc23)CC1
InChIInChI=1S/C23H19Cl2F3N6O2S/c24-16-7-5-15(6-8-16)21-19-20(31-34(21)18-4-2-1-3-17(18)25)22(30-14-29-19)32-9-11-33(12-10-32)37(35,36)13-23(26,27)28/h1-8,14H,9-13H2
InChIKeySBZLLTRAUWXQKC-UHFFFAOYSA-N
MW571.41 g/mol
LogP4.80
Rot. Bonds5

About 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine

2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine (PubChem CID 11330582) has the molecular formula C23H19Cl2F3N6O2S and a molecular weight of 571.41 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine
PubChem CID11330582
Molecular FormulaC23H19Cl2F3N6O2S
Molecular Weight571.41 g/mol
Exact Mass570.06
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine
SMILESO=S(=O)(CC(F)(F)F)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)n(-c4ccccc4Cl)nc23)CC1
InChIInChI=1S/C23H19Cl2F3N6O2S/c24-16-7-5-15(6-8-16)21-19-20(31-34(21)18-4-2-1-3-17(18)25)22(30-14-29-19)32-9-11-33(12-10-32)37(35,36)13-23(26,27)28/h1-8,14H,9-13H2
InChIKeySBZLLTRAUWXQKC-UHFFFAOYSA-N
XLogP4.80
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine (CID 11330582) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine is O=S(=O)(CC(F)(F)F)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)n(-c4ccccc4Cl)nc23)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine?
The InChIKey is SBZLLTRAUWXQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N6O2S/c24-16-7-5-15(6-8-16)21-19-20(31-34(21)18-4-2-1-3-17(18)25)22(30-14-29-19)32-9-11-33(12-10-32)37(35,36)13-23(26,27)28/h1-8,14H,9-13H2.
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine has a molecular weight of 571.41 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]pyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 11330582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).