7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol

C28H33Cl2FN6O2S — CID 142067381

About 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol

7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol (PubChem CID 142067381) has the molecular formula C28H33Cl2FN6O2S and a molecular weight of 607.58 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol.

Molecular Properties

• Compound Name: 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol
• PubChem CID: 142067381
• Molecular Formula: C28H33Cl2FN6O2S
• Molecular Weight: 607.58 g/mol
• Exact Mass: 606.17
• IUPAC Name: 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol
• SMILES: CC.CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2nc(C(N)=O)cc2N1.CS
• InChI: InChI=1S/C25H23Cl2FN6O2.C2H6.CH4S/c1-14-22(25(36)33-10-8-32(9-11-33)17-5-3-16(28)4-6-17)23(15-2-7-18(26)19(27)12-15)34-21(30-14)13-20(31-34)24(29)35;2*1-2/h2-7,12-13,23,30H,8-11H2,1H3,(H2,29,35);1-2H3;2H,1H3
• InChIKey: CDERWBFRKNVPDZ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 96.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol?

The IUPAC name of 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol (CID 142067381) is 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol.

What is the SMILES notation for 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol?

The canonical SMILES for 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol is CC.CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2nc(C(N)=O)cc2N1.CS.

What is the InChIKey of 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol?

The InChIKey is CDERWBFRKNVPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN6O2.C2H6.CH4S/c1-14-22(25(36)33-10-8-32(9-11-33)17-5-3-16(28)4-6-17)23(15-2-7-18(26)19(27)12-15)34-21(30-14)13-20(31-34)24(29)35;2*1-2/h2-7,12-13,23,30H,8-11H2,1H3,(H2,29,35);1-2H3;2H,1H3.

What are the key properties of 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol?

7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol has a molecular weight of 607.58 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxamide;ethane;methanethiol is sourced from PubChem (CID 142067381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).