3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

C25H21ClF3N5O2 — CID 58628383

About 3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 58628383) has the molecular formula C25H21ClF3N5O2 and a molecular weight of 515.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 58628383
• Molecular Formula: C25H21ClF3N5O2
• Molecular Weight: 515.92 g/mol
• Exact Mass: 515.13
• IUPAC Name: 3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: O=C(Nc1ccc(OC2CCNCC2)c(C(F)(F)F)c1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1
• InChI: InChI=1S/C25H21ClF3N5O2/c26-16-3-1-2-15(12-16)19-14-31-34-11-8-21(33-23(19)34)24(35)32-17-4-5-22(20(13-17)25(27,28)29)36-18-6-9-30-10-7-18/h1-5,8,11-14,18,30H,6-7,9-10H2,(H,32,35)
• InChIKey: CJOCVKCKUSBLCK-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.92
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of 3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 58628383) is 3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

What is the SMILES notation for 3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for 3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is O=C(Nc1ccc(OC2CCNCC2)c(C(F)(F)F)c1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1.

What is the InChIKey of 3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is CJOCVKCKUSBLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O2/c26-16-3-1-2-15(12-16)19-14-31-34-11-8-21(33-23(19)34)24(35)32-17-4-5-22(20(13-17)25(27,28)29)36-18-6-9-30-10-7-18/h1-5,8,11-14,18,30H,6-7,9-10H2,(H,32,35).

What are the key properties of 3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 515.92 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 58628383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).