ethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-prop-2-enylamino]-4-methyl-1,3-thiazole-5-carboxylate

C24H21F2N5O3S — CID 19589721

About ethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-prop-2-enylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-prop-2-enylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 19589721) has the molecular formula C24H21F2N5O3S and a molecular weight of 497.53 g/mol. Its IUPAC name is ethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-prop-2-enylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-prop-2-enylamino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 19589721
• Molecular Formula: C24H21F2N5O3S
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.13
• IUPAC Name: ethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-prop-2-enylamino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCN(C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)c1nc(C)c(C(=O)OCC)s1
• InChI: InChI=1S/C24H21F2N5O3S/c1-4-11-30(24-28-14(3)19(35-24)23(33)34-5-2)22(32)16-13-27-31-18(20(25)26)12-17(29-21(16)31)15-9-7-6-8-10-15/h4,6-10,12-13,20H,1,5,11H2,2-3H3
• InChIKey: NBRWTZHKXBSXLA-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 89.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-prop-2-enylamino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-prop-2-enylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 19589721) is ethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-prop-2-enylamino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-prop-2-enylamino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-prop-2-enylamino]-4-methyl-1,3-thiazole-5-carboxylate is C=CCN(C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)c1nc(C)c(C(=O)OCC)s1.

What is the InChIKey of ethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-prop-2-enylamino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is NBRWTZHKXBSXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O3S/c1-4-11-30(24-28-14(3)19(35-24)23(33)34-5-2)22(32)16-13-27-31-18(20(25)26)12-17(29-21(16)31)15-9-7-6-8-10-15/h4,6-10,12-13,20H,1,5,11H2,2-3H3.

What are the key properties of ethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-prop-2-enylamino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-prop-2-enylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 497.53 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]-prop-2-enylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 19589721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).