[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid

C₅₉H₆₃Cl₂N₉O₅ — CID 159429073

About [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid

[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid (PubChem CID 159429073) has the molecular formula C₅₉H₆₃Cl₂N₉O₅ and a molecular weight of 1049.12 g/mol. Its IUPAC name is [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid
• PubChem CID: 159429073
• Molecular Formula: C₅₉H₆₃Cl₂N₉O₅
• Molecular Weight: 1049.12 g/mol
• Exact Mass: 1047.43
• IUPAC Name: [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid
• SMILES: CC(C(=O)CCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1cnc(C(=O)Cc2ccccc2)nc1.CC(C(=O)O)c1cnc(C(=O)Cc2ccccc2)nc1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C30H31ClN4O2.C15H14N2O3.C14H18ClN3/c1-20(22-18-32-29(33-19-22)27(37)15-21-9-6-5-7-10-21)26(36)14-13-25-17-28(30(2,3)4)34-35(25)24-12-8-11-23(31)16-24;1-10(15(19)20)12-8-16-14(17-9-12)13(18)7-11-5-3-2-4-6-11;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h5-12,16-20H,13-15H2,1-4H3;2-6,8-10H,7H2,1H3,(H,19,20);4-8H,9,16H2,1-3H3
• InChIKey: LQTFLQRZMILGBI-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 201.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.12
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid?

The IUPAC name of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid (CID 159429073) is [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid.

What is the SMILES notation for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid?

The canonical SMILES for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid is CC(C(=O)CCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1cnc(C(=O)Cc2ccccc2)nc1.CC(C(=O)O)c1cnc(C(=O)Cc2ccccc2)nc1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.

What is the InChIKey of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid?

The InChIKey is LQTFLQRZMILGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O2.C15H14N2O3.C14H18ClN3/c1-20(22-18-32-29(33-19-22)27(37)15-21-9-6-5-7-10-21)26(36)14-13-25-17-28(30(2,3)4)34-35(25)24-12-8-11-23(31)16-24;1-10(15(19)20)12-8-16-14(17-9-12)13(18)7-11-5-3-2-4-6-11;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h5-12,16-20H,13-15H2,1-4H3;2-6,8-10H,7H2,1H3,(H,19,20);4-8H,9,16H2,1-3H3.

What are the key properties of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid?

[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 1049.12 g/mol, XLogP of 11.72, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-4-[2-(2-phenylacetyl)pyrimidin-5-yl]pentan-3-one;2-[2-(2-phenylacetyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 159429073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159429073 — identifiers, structure, computed properties (public domain)

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