1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone

C31H34N4O — CID 159012323

About 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone

1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone (PubChem CID 159012323) has the molecular formula C31H34N4O and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone
• PubChem CID: 159012323
• Molecular Formula: C31H34N4O
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.27
• IUPAC Name: 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone
• SMILES: Cc1cc(C(=O)Cc2cccc(C(NCC3CC3)c3ccccc3C)c2)n(-c2cccc(CN)c2)n1
• InChI: InChI=1S/C31H34N4O/c1-21-7-3-4-12-28(21)31(33-20-23-13-14-23)26-10-5-8-24(16-26)18-30(36)29-15-22(2)34-35(29)27-11-6-9-25(17-27)19-32/h3-12,15-17,23,31,33H,13-14,18-20,32H2,1-2H3
• InChIKey: BRRWOLMVWVSIOD-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone?

The IUPAC name of 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone (CID 159012323) is 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone.

What is the SMILES notation for 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone?

The canonical SMILES for 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone is Cc1cc(C(=O)Cc2cccc(C(NCC3CC3)c3ccccc3C)c2)n(-c2cccc(CN)c2)n1.

What is the InChIKey of 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone?

The InChIKey is BRRWOLMVWVSIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O/c1-21-7-3-4-12-28(21)31(33-20-23-13-14-23)26-10-5-8-24(16-26)18-30(36)29-15-22(2)34-35(29)27-11-6-9-25(17-27)19-32/h3-12,15-17,23,31,33H,13-14,18-20,32H2,1-2H3.

What are the key properties of 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone?

1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone has a molecular weight of 478.64 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone is sourced from PubChem (CID 159012323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).