1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;2-(trifluoromethyl)prop-2-enoic acid

C54H39F12N15O7 — CID 159563553

About 1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;2-(trifluoromethyl)prop-2-enoic acid

1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;2-(trifluoromethyl)prop-2-enoic acid (PubChem CID 159563553) has the molecular formula C54H39F12N15O7 and a molecular weight of 1237.98 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;2-(trifluoromethyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: 1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;2-(trifluoromethyl)prop-2-enoic acid
• PubChem CID: 159563553
• Molecular Formula: C54H39F12N15O7
• Molecular Weight: 1237.98 g/mol
• Exact Mass: 1237.30
• IUPAC Name: 1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;2-(trifluoromethyl)prop-2-enoic acid
• SMILES: C=C(C(=O)O)C(F)(F)F.O=C1NC(c2cc(-c3ccon3)n(Cc3ccccc3F)n2)=NCC1C(F)(F)F.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1C(F)(F)F.[H]/N=C(\N)c1cc(-c2ccon2)n(Cc2ccccc2F)n1
• InChI: InChI=1S/C18H13F4N5O2.C18H11F4N5O2.C14H12FN5O.C4H3F3O2/c2*19-12-4-2-1-3-10(12)9-27-15(13-5-6-29-26-13)7-14(25-27)16-23-8-11(17(28)24-16)18(20,21)22;15-10-4-2-1-3-9(10)8-20-13(11-5-6-21-19-11)7-12(18-20)14(16)17;1-2(3(8)9)4(5,6)7/h1-7,11H,8-9H2,(H,23,24,28);1-8H,9H2,(H,23,24,28);1-7H,8H2,(H3,16,17);1H2,(H,8,9)
• InChIKey: MGXPVDCFOLUBKQ-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 305.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.98
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;2-(trifluoromethyl)prop-2-enoic acid?

The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;2-(trifluoromethyl)prop-2-enoic acid (CID 159563553) is 1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;2-(trifluoromethyl)prop-2-enoic acid.

What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;2-(trifluoromethyl)prop-2-enoic acid?

The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;2-(trifluoromethyl)prop-2-enoic acid is C=C(C(=O)O)C(F)(F)F.O=C1NC(c2cc(-c3ccon3)n(Cc3ccccc3F)n2)=NCC1C(F)(F)F.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1C(F)(F)F.[H]/N=C(\N)c1cc(-c2ccon2)n(Cc2ccccc2F)n1.

What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;2-(trifluoromethyl)prop-2-enoic acid?

The InChIKey is MGXPVDCFOLUBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5O2.C18H11F4N5O2.C14H12FN5O.C4H3F3O2/c2*19-12-4-2-1-3-10(12)9-27-15(13-5-6-29-26-13)7-14(25-27)16-23-8-11(17(28)24-16)18(20,21)22;15-10-4-2-1-3-9(10)8-20-13(11-5-6-21-19-11)7-12(18-20)14(16)17;1-2(3(8)9)4(5,6)7/h1-7,11H,8-9H2,(H,23,24,28);1-8H,9H2,(H,23,24,28);1-7H,8H2,(H3,16,17);1H2,(H,8,9).

What are the key properties of 1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;2-(trifluoromethyl)prop-2-enoic acid?

1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;2-(trifluoromethyl)prop-2-enoic acid has a molecular weight of 1237.98 g/mol, XLogP of 9.47, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;2-(trifluoromethyl)prop-2-enoic acid is sourced from PubChem (CID 159563553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).