ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C28H30F2N8O4 — CID 19341094

About ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19341094) has the molecular formula C28H30F2N8O4 and a molecular weight of 580.60 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19341094
• Molecular Formula: C28H30F2N8O4
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.24
• IUPAC Name: ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)c(C)n2)CC1
• InChI: InChI=1S/C28H30F2N8O4/c1-4-42-28(41)36-12-10-35(11-13-36)27(40)18(3)37-16-22(17(2)34-37)33-26(39)20-15-31-38-23(24(29)30)14-21(32-25(20)38)19-8-6-5-7-9-19/h5-9,14-16,18,24H,4,10-13H2,1-3H3,(H,33,39)
• InChIKey: HQIBOESAUXAJLZ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 126.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19341094) is ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)c(C)n2)CC1.

What is the InChIKey of ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The InChIKey is HQIBOESAUXAJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O4/c1-4-42-28(41)36-12-10-35(11-13-36)27(40)18(3)37-16-22(17(2)34-37)33-26(39)20-15-31-38-23(24(29)30)14-21(32-25(20)38)19-8-6-5-7-9-19/h5-9,14-16,18,24H,4,10-13H2,1-3H3,(H,33,39).

What are the key properties of ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 580.60 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19341094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).