[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C23H24ClN5O4 — CID 19331403

IUPAC[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCn1cc(CN2CCN(C(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)cc3)CC2)cn1
InChIInChI=1S/C23H24ClN5O4/c1-26-14-18(13-25-26)15-27-8-10-28(11-9-27)23(30)19-4-2-17(3-5-19)16-33-22-7-6-20(29(31)32)12-21(22)24/h2-7,12-14H,8-11,15-16H2,1H3
InChIKeyKAGLXQJZKSFKPB-UHFFFAOYSA-N
MW469.93 g/mol
LogP3.52
Rot. Bonds7

About [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19331403) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19331403
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCn1cc(CN2CCN(C(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)cc3)CC2)cn1
InChIInChI=1S/C23H24ClN5O4/c1-26-14-18(13-25-26)15-27-8-10-28(11-9-27)23(30)19-4-2-17(3-5-19)16-33-22-7-6-20(29(31)32)12-21(22)24/h2-7,12-14H,8-11,15-16H2,1H3
InChIKeyKAGLXQJZKSFKPB-UHFFFAOYSA-N
XLogP3.52
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331678
(4-chlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331488
4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
CID 79483172
(3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905497
2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902
(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19329795
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanone
CID 19331374
1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774339
[4-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19572286

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19331403) is [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cn1cc(CN2CCN(C(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)cc3)CC2)cn1.
What is the InChIKey of [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is KAGLXQJZKSFKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-26-14-18(13-25-26)15-27-8-10-28(11-9-27)23(30)19-4-2-17(3-5-19)16-33-22-7-6-20(29(31)32)12-21(22)24/h2-7,12-14H,8-11,15-16H2,1H3.
What are the key properties of [4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 469.93 g/mol, XLogP of 3.52, 7 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-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19331403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).