(E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide

C18H18BrN3O — CID 118987936

IUPAC(E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NC1CC(c2ccccc2)NN1
InChIInChI=1S/C18H18BrN3O/c19-15-9-6-13(7-10-15)8-11-18(23)20-17-12-16(21-22-17)14-4-2-1-3-5-14/h1-11,16-17,21-22H,12H2,(H,20,23)/b11-8+
InChIKeyNJNYCJMHSJQFLD-DHZHZOJOSA-N
MW372.27 g/mol
LogP3.14
Rot. Bonds4

About (E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide

(E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide (PubChem CID 118987936) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide
PubChem CID118987936
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name(E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NC1CC(c2ccccc2)NN1
InChIInChI=1S/C18H18BrN3O/c19-15-9-6-13(7-10-15)8-11-18(23)20-17-12-16(21-22-17)14-4-2-1-3-5-14/h1-11,16-17,21-22H,12H2,(H,20,23)/b11-8+
InChIKeyNJNYCJMHSJQFLD-DHZHZOJOSA-N
XLogP3.14
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromophenyl)-N-cyclopropylprop-2-enamide
CID 903325
3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109962
4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79210064
(E)-3-(4-aminophenyl)-N-(2-phenylcyclopropyl)prop-2-enamide
CID 115343841
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
4-[(E)-3-oxo-3-[(3-phenylcyclobutyl)amino]prop-1-enyl]benzamide
CID 75423907
4-[3-oxo-3-[(3-phenylcyclobutyl)amino]prop-1-enyl]benzamide
CID 91943068
3,5-dimethoxy-N-(5-phenylpyrazolidin-3-yl)benzamide
CID 85498679
3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 47120345
(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42890222
5-(4-methylpiperazin-1-yl)-N-(5-phenylpyrazolidin-3-yl)pentanamide
CID 118988085
(E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 103860499

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide (CID 118987936) is (E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)NC1CC(c2ccccc2)NN1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide?
The InChIKey is NJNYCJMHSJQFLD-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H18BrN3O/c19-15-9-6-13(7-10-15)8-11-18(23)20-17-12-16(21-22-17)14-4-2-1-3-5-14/h1-11,16-17,21-22H,12H2,(H,20,23)/b11-8+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide?
(E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide has a molecular weight of 372.27 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide is sourced from PubChem (CID 118987936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).