ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate

C20H16FN5O4 — CID 68643354

About ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 68643354) has the molecular formula C20H16FN5O4 and a molecular weight of 409.38 g/mol. Its IUPAC name is ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate
• PubChem CID: 68643354
• Molecular Formula: C20H16FN5O4
• Molecular Weight: 409.38 g/mol
• Exact Mass: 409.12
• IUPAC Name: ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]c1=O
• InChI: InChI=1S/C20H16FN5O4/c1-2-29-20(28)13-10-22-18(23-19(13)27)16-9-17(15-7-8-30-25-15)26(24-16)11-12-5-3-4-6-14(12)21/h3-10H,2,11H2,1H3,(H,22,23,27)
• InChIKey: HHVZNCKTZAOPEB-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 115.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.38
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate (CID 68643354) is ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]c1=O.

What is the InChIKey of ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate?

The InChIKey is HHVZNCKTZAOPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O4/c1-2-29-20(28)13-10-22-18(23-19(13)27)16-9-17(15-7-8-30-25-15)26(24-16)11-12-5-3-4-6-14(12)21/h3-10H,2,11H2,1H3,(H,22,23,27).

What are the key properties of ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate?

ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 409.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 68643354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).