5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine

C28H31Cl2N5O — CID 4894193

About 5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine

5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 4894193) has the molecular formula C28H31Cl2N5O and a molecular weight of 524.50 g/mol. Its IUPAC name is 5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine
• PubChem CID: 4894193
• Molecular Formula: C28H31Cl2N5O
• Molecular Weight: 524.50 g/mol
• Exact Mass: 523.19
• IUPAC Name: 5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine
• SMILES: COc1ccc(Cl)cc1CN1CCN(c2cc(C(C)(C)C)nc3c(-c4ccccc4Cl)cnn23)CC1
• InChI: InChI=1S/C28H31Cl2N5O/c1-28(2,3)25-16-26(35-27(32-25)22(17-31-35)21-7-5-6-8-23(21)30)34-13-11-33(12-14-34)18-19-15-20(29)9-10-24(19)36-4/h5-10,15-17H,11-14,18H2,1-4H3
• InChIKey: RLLQLOBJAQDGLO-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 45.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine?

The IUPAC name of 5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine (CID 4894193) is 5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine is COc1ccc(Cl)cc1CN1CCN(c2cc(C(C)(C)C)nc3c(-c4ccccc4Cl)cnn23)CC1.

What is the InChIKey of 5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine?

The InChIKey is RLLQLOBJAQDGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O/c1-28(2,3)25-16-26(35-27(32-25)22(17-31-35)21-7-5-6-8-23(21)30)34-13-11-33(12-14-34)18-19-15-20(29)9-10-24(19)36-4/h5-10,15-17H,11-14,18H2,1-4H3.

What are the key properties of 5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine?

5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 524.50 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4894193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).