N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide

C32H45N5O — CID 46078009

About N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide

N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide (PubChem CID 46078009) has the molecular formula C32H45N5O and a molecular weight of 515.75 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide.

Molecular Properties

• Compound Name: N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide
• PubChem CID: 46078009
• Molecular Formula: C32H45N5O
• Molecular Weight: 515.75 g/mol
• Exact Mass: 515.36
• IUPAC Name: N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide
• SMILES: CCCCCc1ccc(C(=O)N(CCC)Cc2c(C)nn(-c3ccccc3)c2N2CCN(CC)CC2)cc1
• InChI: InChI=1S/C32H45N5O/c1-5-8-10-13-27-16-18-28(19-17-27)32(38)36(20-6-2)25-30-26(4)33-37(29-14-11-9-12-15-29)31(30)35-23-21-34(7-3)22-24-35/h9,11-12,14-19H,5-8,10,13,20-25H2,1-4H3
• InChIKey: QIFBCWHQUSHLGM-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.75
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide?

The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide (CID 46078009) is N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide.

What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide?

The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide is CCCCCc1ccc(C(=O)N(CCC)Cc2c(C)nn(-c3ccccc3)c2N2CCN(CC)CC2)cc1.

What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide?

The InChIKey is QIFBCWHQUSHLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O/c1-5-8-10-13-27-16-18-28(19-17-27)32(38)36(20-6-2)25-30-26(4)33-37(29-14-11-9-12-15-29)31(30)35-23-21-34(7-3)22-24-35/h9,11-12,14-19H,5-8,10,13,20-25H2,1-4H3.

What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide?

N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide has a molecular weight of 515.75 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide is sourced from PubChem (CID 46078009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).