[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C30H30ClN5O4 — CID 19331678

About [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19331678) has the molecular formula C30H30ClN5O4 and a molecular weight of 560.05 g/mol. Its IUPAC name is [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
• PubChem CID: 19331678
• Molecular Formula: C30H30ClN5O4
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.20
• IUPAC Name: [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)CC1
• InChI: InChI=1S/C30H30ClN5O4/c1-21-27(22(2)35(32-21)25-6-4-3-5-7-25)19-33-14-16-34(17-15-33)30(37)24-10-8-23(9-11-24)20-40-29-13-12-26(36(38)39)18-28(29)31/h3-13,18H,14-17,19-20H2,1-2H3
• InChIKey: JKPKLXLMOYWMSB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 93.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	5.59
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 [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19331678) is [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)CC1.

What is the InChIKey of [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

The InChIKey is JKPKLXLMOYWMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O4/c1-21-27(22(2)35(32-21)25-6-4-3-5-7-25)19-33-14-16-34(17-15-33)30(37)24-10-8-23(9-11-24)20-40-29-13-12-26(36(38)39)18-28(29)31/h3-13,18H,14-17,19-20H2,1-2H3.

What are the key properties of [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 560.05 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19331678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).