1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone

C25H29N5O3 — CID 42945456

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)CO/N=C(\C)c3cnn(-c4ccccc4)c3C)CC2)cc1
InChIInChI=1S/C25H29N5O3/c1-19(24-17-26-30(20(24)2)22-7-5-4-6-8-22)27-33-18-25(31)29-15-13-28(14-16-29)21-9-11-23(32-3)12-10-21/h4-12,17H,13-16,18H2,1-3H3/b27-19+
InChIKeyGZVVZQPNGVTEEE-ZXVVBBHZSA-N
MW447.54 g/mol
LogP3.28
Rot. Bonds7

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone (PubChem CID 42945456) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone
PubChem CID42945456
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)CO/N=C(\C)c3cnn(-c4ccccc4)c3C)CC2)cc1
InChIInChI=1S/C25H29N5O3/c1-19(24-17-26-30(20(24)2)22-7-5-4-6-8-22)27-33-18-25(31)29-15-13-28(14-16-29)21-9-11-23(32-3)12-10-21/h4-12,17H,13-16,18H2,1-3H3/b27-19+
InChIKeyGZVVZQPNGVTEEE-ZXVVBBHZSA-N
XLogP3.28
TPSA72.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90602016
(E)-3-(4-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247775
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 55756147
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 8969536
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate
CID 23744577
(1,5-dimethylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51310306
[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918046
5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-1-phenylpyrazolo[4,5-c]pyridin-4-one
CID 50839654
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376507
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone
CID 25491118

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone (CID 42945456) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone is COc1ccc(N2CCN(C(=O)CO/N=C(\C)c3cnn(-c4ccccc4)c3C)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone?
The InChIKey is GZVVZQPNGVTEEE-ZXVVBBHZSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-19(24-17-26-30(20(24)2)22-7-5-4-6-8-22)27-33-18-25(31)29-15-13-28(14-16-29)21-9-11-23(32-3)12-10-21/h4-12,17H,13-16,18H2,1-3H3/b27-19+.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone has a molecular weight of 447.54 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-1-(5-methyl-1-phenylpyrazol-4-yl)ethylideneamino]oxyethanone is sourced from PubChem (CID 42945456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).