(4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone

C20H27N5O2 — CID 154880845

IUPAC(4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(OCC3CN3Cc3cnn(C)c3)cc2)CC1
InChIInChI=1S/C20H27N5O2/c1-22-7-9-24(10-8-22)20(26)17-3-5-19(6-4-17)27-15-18-14-25(18)13-16-11-21-23(2)12-16/h3-6,11-12,18H,7-10,13-15H2,1-2H3
InChIKeyZXUZHXQSVASTEV-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.07
Rot. Bonds6

About (4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone

(4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone (PubChem CID 154880845) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone
PubChem CID154880845
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name(4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(OCC3CN3Cc3cnn(C)c3)cc2)CC1
InChIInChI=1S/C20H27N5O2/c1-22-7-9-24(10-8-22)20(26)17-3-5-19(6-4-17)27-15-18-14-25(18)13-16-11-21-23(2)12-16/h3-6,11-12,18H,7-10,13-15H2,1-2H3
InChIKeyZXUZHXQSVASTEV-UHFFFAOYSA-N
XLogP1.07
TPSA53.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenoxy]pyrazine
CID 154881106
methyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate
CID 154880799
(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387
(4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 136528671
(4-chlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331488
4-[3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]pyridine
CID 154881328
(4-methylpiperazin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 2995586
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline
CID 154880095
[(3R)-3-[[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]methyl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 42162569
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
1-methyl-N-[4-[[1-(2-methylpropyl)aziridin-2-yl]methoxy]phenyl]pyrazole-4-carboxamide
CID 154881275

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone (CID 154880845) is (4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone is CN1CCN(C(=O)c2ccc(OCC3CN3Cc3cnn(C)c3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone?
The InChIKey is ZXUZHXQSVASTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-22-7-9-24(10-8-22)20(26)17-3-5-19(6-4-17)27-15-18-14-25(18)13-16-11-21-23(2)12-16/h3-6,11-12,18H,7-10,13-15H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone has a molecular weight of 369.47 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone is sourced from PubChem (CID 154880845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).