(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

C21H28N4O2 — CID 19323314

IUPAC(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCCn1ncc(/C=C/C(=O)N2CCN(Cc3cccc(OC)c3)CC2)c1C
InChIInChI=1S/C21H28N4O2/c1-4-25-17(2)19(15-22-25)8-9-21(26)24-12-10-23(11-13-24)16-18-6-5-7-20(14-18)27-3/h5-9,14-15H,4,10-13,16H2,1-3H3/b9-8+
InChIKeyOIQNCQNWNFGVRH-CMDGGOBGSA-N
MW368.48 g/mol
LogP2.58
Rot. Bonds6

About (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 19323314) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID19323314
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCCn1ncc(/C=C/C(=O)N2CCN(Cc3cccc(OC)c3)CC2)c1C
InChIInChI=1S/C21H28N4O2/c1-4-25-17(2)19(15-22-25)8-9-21(26)24-12-10-23(11-13-24)16-18-6-5-7-20(14-18)27-3/h5-9,14-15H,4,10-13,16H2,1-3H3/b9-8+
InChIKeyOIQNCQNWNFGVRH-CMDGGOBGSA-N
XLogP2.58
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560591
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297441
(E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19291066
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9105628
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
2-[5-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19482542
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297424
(E)-3-(4-methoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9021218

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 19323314) is (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is CCn1ncc(/C=C/C(=O)N2CCN(Cc3cccc(OC)c3)CC2)c1C.
What is the InChIKey of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OIQNCQNWNFGVRH-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-25-17(2)19(15-22-25)8-9-21(26)24-12-10-23(11-13-24)16-18-6-5-7-20(14-18)27-3/h5-9,14-15H,4,10-13,16H2,1-3H3/b9-8+.
What are the key properties of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 368.48 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 19323314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).