1-(1-tert-butylpyrazol-4-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;1-methylpyrazol-4-amine

C50H59ClN14O2 — CID 159188075

About 1-(1-tert-butylpyrazol-4-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;1-methylpyrazol-4-amine

1-(1-tert-butylpyrazol-4-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;1-methylpyrazol-4-amine (PubChem CID 159188075) has the molecular formula C50H59ClN14O2 and a molecular weight of 923.57 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;1-methylpyrazol-4-amine.

Molecular Properties

• Compound Name: 1-(1-tert-butylpyrazol-4-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;1-methylpyrazol-4-amine
• PubChem CID: 159188075
• Molecular Formula: C50H59ClN14O2
• Molecular Weight: 923.57 g/mol
• Exact Mass: 922.46
• IUPAC Name: 1-(1-tert-butylpyrazol-4-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;1-methylpyrazol-4-amine
• SMILES: Cc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)c1cnn(C(C)(C)C)c1.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)c1cnn(C(C)(C)C)c1.Cn1cc(N)cn1
• InChI: InChI=1S/C25H29N7O.C21H23ClN4O.C4H7N3/c1-17-12-19(22-10-11-26-24(30-22)29-21-14-27-31(5)16-21)7-6-18(17)8-9-23(33)20-13-28-32(15-20)25(2,3)4;1-14-11-16(18-9-10-23-20(22)25-18)6-5-15(14)7-8-19(27)17-12-24-26(13-17)21(2,3)4;1-7-3-4(5)2-6-7/h6-7,10-16H,8-9H2,1-5H3,(H,26,29,30);5-6,9-13H,7-8H2,1-4H3;2-3H,5H2,1H3
• InChIKey: KNSXCGUJPVAATG-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 195.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.57
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;1-methylpyrazol-4-amine?

The IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;1-methylpyrazol-4-amine (CID 159188075) is 1-(1-tert-butylpyrazol-4-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;1-methylpyrazol-4-amine.

What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;1-methylpyrazol-4-amine?

The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;1-methylpyrazol-4-amine is Cc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)c1cnn(C(C)(C)C)c1.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)c1cnn(C(C)(C)C)c1.Cn1cc(N)cn1.

What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;1-methylpyrazol-4-amine?

The InChIKey is KNSXCGUJPVAATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O.C21H23ClN4O.C4H7N3/c1-17-12-19(22-10-11-26-24(30-22)29-21-14-27-31(5)16-21)7-6-18(17)8-9-23(33)20-13-28-32(15-20)25(2,3)4;1-14-11-16(18-9-10-23-20(22)25-18)6-5-15(14)7-8-19(27)17-12-24-26(13-17)21(2,3)4;1-7-3-4(5)2-6-7/h6-7,10-16H,8-9H2,1-5H3,(H,26,29,30);5-6,9-13H,7-8H2,1-4H3;2-3H,5H2,1H3.

What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;1-methylpyrazol-4-amine?

1-(1-tert-butylpyrazol-4-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;1-methylpyrazol-4-amine has a molecular weight of 923.57 g/mol, XLogP of 9.57, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-tert-butylpyrazol-4-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;1-(1-tert-butylpyrazol-4-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;1-methylpyrazol-4-amine is sourced from PubChem (CID 159188075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).