3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

C31H29ClN6O — CID 58628721

About 3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 58628721) has the molecular formula C31H29ClN6O and a molecular weight of 537.07 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 58628721
• Molecular Formula: C31H29ClN6O
• Molecular Weight: 537.07 g/mol
• Exact Mass: 536.21
• IUPAC Name: 3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: O=C(Nc1cccc(N2CCN(CCc3ccccc3)CC2)c1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1
• InChI: InChI=1S/C31H29ClN6O/c32-25-9-4-8-24(20-25)28-22-33-38-15-13-29(35-30(28)38)31(39)34-26-10-5-11-27(21-26)37-18-16-36(17-19-37)14-12-23-6-2-1-3-7-23/h1-11,13,15,20-22H,12,14,16-19H2,(H,34,39)
• InChIKey: WTJBILDGULKMIW-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.07
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of 3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 58628721) is 3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

What is the SMILES notation for 3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for 3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is O=C(Nc1cccc(N2CCN(CCc3ccccc3)CC2)c1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1.

What is the InChIKey of 3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is WTJBILDGULKMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN6O/c32-25-9-4-8-24(20-25)28-22-33-38-15-13-29(35-30(28)38)31(39)34-26-10-5-11-27(21-26)37-18-16-36(17-19-37)14-12-23-6-2-1-3-7-23/h1-11,13,15,20-22H,12,14,16-19H2,(H,34,39).

What are the key properties of 3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 537.07 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 58628721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).