(3-fluorophenyl)-[4-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone

C23H21F4N5O3 — CID 1165239

About (3-fluorophenyl)-[4-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone

(3-fluorophenyl)-[4-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone (PubChem CID 1165239) has the molecular formula C23H21F4N5O3 and a molecular weight of 491.45 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-fluorophenyl)-[4-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
• PubChem CID: 1165239
• Molecular Formula: C23H21F4N5O3
• Molecular Weight: 491.45 g/mol
• Exact Mass: 491.16
• IUPAC Name: (3-fluorophenyl)-[4-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
• SMILES: O=C(c1cccc(F)c1)N1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)CC1
• InChI: InChI=1S/C23H21F4N5O3/c24-15-4-1-3-14(11-15)21(33)30-6-8-31(9-7-30)22(34)17-13-20-28-16(18-5-2-10-35-18)12-19(23(25,26)27)32(20)29-17/h1-5,10-11,13,16,19,28H,6-9,12H2/t16-,19-/m1/s1
• InChIKey: BBGLUGHYXFWXJS-VQIMIIECSA-N
• XLogP: 3.87
• TPSA: 83.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.45
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3-fluorophenyl)-[4-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone (CID 1165239) is (3-fluorophenyl)-[4-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone.

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

The canonical SMILES for (3-fluorophenyl)-[4-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone is O=C(c1cccc(F)c1)N1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)CC1.

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

The InChIKey is BBGLUGHYXFWXJS-VQIMIIECSA-N. The full InChI is InChI=1S/C23H21F4N5O3/c24-15-4-1-3-14(11-15)21(33)30-6-8-31(9-7-30)22(34)17-13-20-28-16(18-5-2-10-35-18)12-19(23(25,26)27)32(20)29-17/h1-5,10-11,13,16,19,28H,6-9,12H2/t16-,19-/m1/s1.

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

(3-fluorophenyl)-[4-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone has a molecular weight of 491.45 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluorophenyl)-[4-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 1165239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).