4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide

C27H33BrN4O3 — CID 129037916

About 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide

4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide (PubChem CID 129037916) has the molecular formula C27H33BrN4O3 and a molecular weight of 541.49 g/mol. Its IUPAC name is 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide.

Molecular Properties

• Compound Name: 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide
• PubChem CID: 129037916
• Molecular Formula: C27H33BrN4O3
• Molecular Weight: 541.49 g/mol
• Exact Mass: 540.17
• IUPAC Name: 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide
• SMILES: CCCc1cc(C(=O)N[C@H]2CNCC[C@@H]2c2cc(OC)cc(OC)c2)ccc1-c1c(Br)cnn1C
• InChI: InChI=1S/C27H33BrN4O3/c1-5-6-17-11-18(7-8-23(17)26-24(28)15-30-32(26)2)27(33)31-25-16-29-10-9-22(25)19-12-20(34-3)14-21(13-19)35-4/h7-8,11-15,22,25,29H,5-6,9-10,16H2,1-4H3,(H,31,33)/t22-,25+/m1/s1
• InChIKey: JLDOSXCFLAOJNQ-RDGATRHJSA-N
• XLogP: 4.69
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide?

The IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide (CID 129037916) is 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide.

What is the SMILES notation for 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide?

The canonical SMILES for 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide is CCCc1cc(C(=O)N[C@H]2CNCC[C@@H]2c2cc(OC)cc(OC)c2)ccc1-c1c(Br)cnn1C.

What is the InChIKey of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide?

The InChIKey is JLDOSXCFLAOJNQ-RDGATRHJSA-N. The full InChI is InChI=1S/C27H33BrN4O3/c1-5-6-17-11-18(7-8-23(17)26-24(28)15-30-32(26)2)27(33)31-25-16-29-10-9-22(25)19-12-20(34-3)14-21(13-19)35-4/h7-8,11-15,22,25,29H,5-6,9-10,16H2,1-4H3,(H,31,33)/t22-,25+/m1/s1.

What are the key properties of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide?

4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide has a molecular weight of 541.49 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide is sourced from PubChem (CID 129037916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).