[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone

C22H22ClN5O4 — CID 19473113

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2ccccc2[N+](=O)[O-])n1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H22ClN5O4/c23-18-5-3-4-17(14-18)15-25-10-12-26(13-11-25)22(29)19-8-9-27(24-19)16-32-21-7-2-1-6-20(21)28(30)31/h1-9,14H,10-13,15-16H2
InChIKeyAGXYAEGCSHSQFY-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.44
Rot. Bonds7

About [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone (PubChem CID 19473113) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone
PubChem CID19473113
Molecular FormulaC22H22ClN5O4
Molecular Weight455.90 g/mol
Exact Mass455.14
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2ccccc2[N+](=O)[O-])n1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H22ClN5O4/c23-18-5-3-4-17(14-18)15-25-10-12-26(13-11-25)22(29)19-8-9-27(24-19)16-32-21-7-2-1-6-20(21)28(30)31/h1-9,14H,10-13,15-16H2
InChIKeyAGXYAEGCSHSQFY-UHFFFAOYSA-N
XLogP3.44
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.44
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-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472687
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472567
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274108
[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472974
[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472452
(4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19290847
[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone
CID 19473125
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472453
[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323249
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(5-phenyltetrazol-2-yl)methyl]pyrazol-3-yl]methanone
CID 19472615
[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19473181
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274133

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone (CID 19473113) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone is O=C(c1ccn(COc2ccccc2[N+](=O)[O-])n1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone?
The InChIKey is AGXYAEGCSHSQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c23-18-5-3-4-17(14-18)15-25-10-12-26(13-11-25)22(29)19-8-9-27(24-19)16-32-21-7-2-1-6-20(21)28(30)31/h1-9,14H,10-13,15-16H2.
What are the key properties of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone?
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone has a molecular weight of 455.90 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 19473113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).