[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-4-ium-1-ylmethanone;[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;bis([4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone);[4-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;ethyl acetate;chloride;hydrochloride

C134H150Cl2F15N25O17 — CID 161498970

About [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-4-ium-1-ylmethanone;[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;bis([4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone);[4-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;ethyl acetate;chloride;hydrochloride

[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-4-ium-1-ylmethanone;[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;bis([4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone);[4-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;ethyl acetate;chloride;hydrochloride (PubChem CID 161498970) has the molecular formula C134H150Cl2F15N25O17 and a molecular weight of 2738.71 g/mol. Its IUPAC name is [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-4-ium-1-ylmethanone;[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;bis([4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone);[4-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;ethyl acetate;chloride;hydrochloride.

Molecular Properties

• Compound Name: [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-4-ium-1-ylmethanone;[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;bis([4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone);[4-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;ethyl acetate;chloride;hydrochloride
• PubChem CID: 161498970
• Molecular Formula: C134H150Cl2F15N25O17
• Molecular Weight: 2738.71 g/mol
• Exact Mass: 2736.08
• IUPAC Name: [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-4-ium-1-ylmethanone;[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;bis([4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone);[4-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;ethyl acetate;chloride;hydrochloride
• SMILES: CCOC(C)=O.COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CC[NH2+]CC5)cc4)cc3N2)cc1OC.COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.Cl.[Cl-]
• InChI: InChI=1S/5C26H28F3N5O3.C4H8O2.2ClH/c5*1-36-21-8-7-18(13-22(21)37-2)19-14-23(26(27,28)29)34-24(31-19)15-20(32-34)16-3-5-17(6-4-16)25(35)33-11-9-30-10-12-33;1-3-6-4(2)5;;/h5*3-8,13,15,19,23,30-31H,9-12,14H2,1-2H3;3H2,1-2H3;2*1H/t4*19-,23+;;;;/m1000..../s1
• InChIKey: RTEDYWJFVAOAJR-XYYFMERGSA-N
• XLogP: 18.33
• TPSA: 434.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2738.71
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-4-ium-1-ylmethanone;[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;bis([4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone);[4-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;ethyl acetate;chloride;hydrochloride?

The IUPAC name of [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-4-ium-1-ylmethanone;[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;bis([4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone);[4-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;ethyl acetate;chloride;hydrochloride (CID 161498970) is [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-4-ium-1-ylmethanone;[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;bis([4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone);[4-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;ethyl acetate;chloride;hydrochloride.

What is the SMILES notation for [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-4-ium-1-ylmethanone;[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;bis([4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone);[4-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;ethyl acetate;chloride;hydrochloride?

The canonical SMILES for [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-4-ium-1-ylmethanone;[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;bis([4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone);[4-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;ethyl acetate;chloride;hydrochloride is CCOC(C)=O.COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CC[NH2+]CC5)cc4)cc3N2)cc1OC.COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.Cl.[Cl-].

What is the InChIKey of [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-4-ium-1-ylmethanone;[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;bis([4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone);[4-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;ethyl acetate;chloride;hydrochloride?

The InChIKey is RTEDYWJFVAOAJR-XYYFMERGSA-N. The full InChI is InChI=1S/5C26H28F3N5O3.C4H8O2.2ClH/c5*1-36-21-8-7-18(13-22(21)37-2)19-14-23(26(27,28)29)34-24(31-19)15-20(32-34)16-3-5-17(6-4-16)25(35)33-11-9-30-10-12-33;1-3-6-4(2)5;;/h5*3-8,13,15,19,23,30-31H,9-12,14H2,1-2H3;3H2,1-2H3;2*1H/t4*19-,23+;;;;/m1000..../s1.

What are the key properties of [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-4-ium-1-ylmethanone;[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;bis([4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone);[4-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;ethyl acetate;chloride;hydrochloride?

[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-4-ium-1-ylmethanone;[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;bis([4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone);[4-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;ethyl acetate;chloride;hydrochloride has a molecular weight of 2738.71 g/mol, XLogP of 18.33, 26 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-4-ium-1-ylmethanone;[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;bis([4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone);[4-[(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-piperazin-1-ylmethanone;ethyl acetate;chloride;hydrochloride is sourced from PubChem (CID 161498970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).