1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone

C30H30Cl2N4O — CID 158166063

About 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone

1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone (PubChem CID 158166063) has the molecular formula C30H30Cl2N4O and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone
• PubChem CID: 158166063
• Molecular Formula: C30H30Cl2N4O
• Molecular Weight: 533.50 g/mol
• Exact Mass: 532.18
• IUPAC Name: 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone
• SMILES: Cc1cc(C(=O)Cc2cccc(C(NCC3CC3)c3ccc(Cl)cc3Cl)c2)n(-c2cccc(CN)c2)n1
• InChI: InChI=1S/C30H30Cl2N4O/c1-19-12-28(36(35-19)25-7-3-5-22(14-25)17-33)29(37)15-21-4-2-6-23(13-21)30(34-18-20-8-9-20)26-11-10-24(31)16-27(26)32/h2-7,10-14,16,20,30,34H,8-9,15,17-18,33H2,1H3
• InChIKey: CDFUMQMXEIHHPU-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	6.46
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)-(2,4-dichlorophenyl)methyl]phenyl]ethanone?

The IUPAC name of 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone (CID 158166063) is 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone.

What is the SMILES notation for 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone?

The canonical SMILES for 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone is Cc1cc(C(=O)Cc2cccc(C(NCC3CC3)c3ccc(Cl)cc3Cl)c2)n(-c2cccc(CN)c2)n1.

What is the InChIKey of 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone?

The InChIKey is CDFUMQMXEIHHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O/c1-19-12-28(36(35-19)25-7-3-5-22(14-25)17-33)29(37)15-21-4-2-6-23(13-21)30(34-18-20-8-9-20)26-11-10-24(31)16-27(26)32/h2-7,10-14,16,20,30,34H,8-9,15,17-18,33H2,1H3.

What are the key properties of 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone?

1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone has a molecular weight of 533.50 g/mol, XLogP of 6.46, 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)-(2,4-dichlorophenyl)methyl]phenyl]ethanone is sourced from PubChem (CID 158166063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).