3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide

C20H18Br2N4O2 — CID 170223650

About 3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide

3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 170223650) has the molecular formula C20H18Br2N4O2 and a molecular weight of 506.20 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
• PubChem CID: 170223650
• Molecular Formula: C20H18Br2N4O2
• Molecular Weight: 506.20 g/mol
• Exact Mass: 503.98
• IUPAC Name: 3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
• SMILES: CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2cccc(Br)c2)n[nH]1
• InChI: InChI=1S/C20H18Br2N4O2/c1-23-19(27)17(9-12-4-2-6-14(21)8-12)24-20(28)18-11-16(25-26-18)13-5-3-7-15(22)10-13/h2-8,10-11,17H,9H2,1H3,(H,23,27)(H,24,28)(H,25,26)/t17-/m0/s1
• InChIKey: KTOKEYAOZKADAO-KRWDZBQOSA-N
• XLogP: 3.69
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.20
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide (CID 170223650) is 3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide is CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2cccc(Br)c2)n[nH]1.

What is the InChIKey of 3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide?

The InChIKey is KTOKEYAOZKADAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18Br2N4O2/c1-23-19(27)17(9-12-4-2-6-14(21)8-12)24-20(28)18-11-16(25-26-18)13-5-3-7-15(22)10-13/h2-8,10-11,17H,9H2,1H3,(H,23,27)(H,24,28)(H,25,26)/t17-/m0/s1.

What are the key properties of 3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide?

3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 506.20 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 170223650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).