(E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C20H17BrN4O2 — CID 55878754

IUPAC(E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)NCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H17BrN4O2/c21-16-7-9-17(10-8-16)24-20(27)13-22-19(26)11-6-15-12-23-25(14-15)18-4-2-1-3-5-18/h1-12,14H,13H2,(H,22,26)(H,24,27)/b11-6+
InChIKeyRIHCYHVEOCQESO-IZZDOVSWSA-N
MW425.29 g/mol
LogP3.40
Rot. Bonds6

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

(E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 55878754) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is (E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID55878754
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC Name(E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)NCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H17BrN4O2/c21-16-7-9-17(10-8-16)24-20(27)13-22-19(26)11-6-15-12-23-25(14-15)18-4-2-1-3-5-18/h1-12,14H,13H2,(H,22,26)(H,24,27)/b11-6+
InChIKeyRIHCYHVEOCQESO-IZZDOVSWSA-N
XLogP3.40
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8547505
(E)-3-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217328
benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 26831536
ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 27902755
(E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9026830
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55977975
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 75895788
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 51230206
4-[3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55878504
(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615
N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 111463582

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 55878754) is (E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is O=C(/C=C/c1cnn(-c2ccccc2)c1)NCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is RIHCYHVEOCQESO-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c21-16-7-9-17(10-8-16)24-20(27)13-22-19(26)11-6-15-12-23-25(14-15)18-4-2-1-3-5-18/h1-12,14H,13H2,(H,22,26)(H,24,27)/b11-6+.
What are the key properties of (E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 425.29 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55878754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).