2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide

C27H33ClN6O3 — CID 42876053

About 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide

2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide (PubChem CID 42876053) has the molecular formula C27H33ClN6O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide
• PubChem CID: 42876053
• Molecular Formula: C27H33ClN6O3
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.23
• IUPAC Name: 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide
• SMILES: CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C27H33ClN6O3/c1-4-13-32(27(35)23-12-11-22(34(36)37)18-25(23)28)19-24-20(3)29-33(21-9-7-6-8-10-21)26(24)31-16-14-30(5-2)15-17-31/h6-12,18H,4-5,13-17,19H2,1-3H3
• InChIKey: VNJCHNYBSQTKGC-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 87.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide?

The IUPAC name of 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide (CID 42876053) is 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide.

What is the SMILES notation for 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide?

The canonical SMILES for 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide is CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)C(=O)c1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide?

The InChIKey is VNJCHNYBSQTKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O3/c1-4-13-32(27(35)23-12-11-22(34(36)37)18-25(23)28)19-24-20(3)29-33(21-9-7-6-8-10-21)26(24)31-16-14-30(5-2)15-17-31/h6-12,18H,4-5,13-17,19H2,1-3H3.

What are the key properties of 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide?

2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide has a molecular weight of 525.05 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-nitro-N-propylbenzamide is sourced from PubChem (CID 42876053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).