[4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone

C26H25ClF3N5O2 — CID 1127903

About [4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone

[4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 1127903) has the molecular formula C26H25ClF3N5O2 and a molecular weight of 531.97 g/mol. Its IUPAC name is [4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone
• PubChem CID: 1127903
• Molecular Formula: C26H25ClF3N5O2
• Molecular Weight: 531.97 g/mol
• Exact Mass: 531.16
• IUPAC Name: [4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone
• SMILES: Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(C(=O)c5ccccc5)CC4)c(Cl)c3N2)cc1
• InChI: InChI=1S/C26H25ClF3N5O2/c1-16-7-9-17(10-8-16)19-15-20(26(28,29)30)35-23(31-19)21(27)22(32-35)25(37)34-13-11-33(12-14-34)24(36)18-5-3-2-4-6-18/h2-10,19-20,31H,11-15H2,1H3/t19-,20-/m1/s1
• InChIKey: JMGNZYLZZIZFCD-WOJBJXKFSA-N
• XLogP: 5.10
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.97
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone?

The IUPAC name of [4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone (CID 1127903) is [4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone.

What is the SMILES notation for [4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone?

The canonical SMILES for [4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone is Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(C(=O)c5ccccc5)CC4)c(Cl)c3N2)cc1.

What is the InChIKey of [4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone?

The InChIKey is JMGNZYLZZIZFCD-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H25ClF3N5O2/c1-16-7-9-17(10-8-16)19-15-20(26(28,29)30)35-23(31-19)21(27)22(32-35)25(37)34-13-11-33(12-14-34)24(36)18-5-3-2-4-6-18/h2-10,19-20,31H,11-15H2,1H3/t19-,20-/m1/s1.

What are the key properties of [4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone?

[4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 531.97 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 1127903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).