(E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C20H18BrN3O — CID 55576764

IUPAC(E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cnn(-c2ccccc2)c1)c1cccc(Br)c1
InChIInChI=1S/C20H18BrN3O/c1-15(17-6-5-7-18(21)12-17)23-20(25)11-10-16-13-22-24(14-16)19-8-3-2-4-9-19/h2-15H,1H3,(H,23,25)/b11-10+
InChIKeyAKVOHJISHDHAMK-ZHACJKMWSA-N
MW396.29 g/mol
LogP4.53
Rot. Bonds5

About (E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 55576764) has the molecular formula C20H18BrN3O and a molecular weight of 396.29 g/mol. Its IUPAC name is (E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID55576764
Molecular FormulaC20H18BrN3O
Molecular Weight396.29 g/mol
Exact Mass395.06
IUPAC Name(E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cnn(-c2ccccc2)c1)c1cccc(Br)c1
InChIInChI=1S/C20H18BrN3O/c1-15(17-6-5-7-18(21)12-17)23-20(25)11-10-16-13-22-24(14-16)19-8-3-2-4-9-19/h2-15H,1H3,(H,23,25)/b11-10+
InChIKeyAKVOHJISHDHAMK-ZHACJKMWSA-N
XLogP4.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 46582044
(E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9092068
(E)-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17393178
N-[4-[1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46595169
(E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9144010
(E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9026830
(E)-N-(3-methylsulfanylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9072683
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8547505

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 55576764) is (E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is CC(NC(=O)/C=C/c1cnn(-c2ccccc2)c1)c1cccc(Br)c1.
What is the InChIKey of (E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is AKVOHJISHDHAMK-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H18BrN3O/c1-15(17-6-5-7-18(21)12-17)23-20(25)11-10-16-13-22-24(14-16)19-8-3-2-4-9-19/h2-15H,1H3,(H,23,25)/b11-10+.
What are the key properties of (E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 396.29 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55576764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).