3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide

C16H18BrN3O2 — CID 78772234

IUPAC3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C16H18BrN3O2/c1-11(2)20-15(8-9-18-20)19-16(21)7-4-12-10-13(17)5-6-14(12)22-3/h4-11H,1-3H3,(H,19,21)
InChIKeyRZZPXVRENPGVTI-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.89
Rot. Bonds5

About 3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide

3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide (PubChem CID 78772234) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
PubChem CID78772234
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C16H18BrN3O2/c1-11(2)20-15(8-9-18-20)19-16(21)7-4-12-10-13(17)5-6-14(12)22-3/h4-11H,1-3H3,(H,19,21)
InChIKeyRZZPXVRENPGVTI-UHFFFAOYSA-N
XLogP3.89
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
3-(5-bromo-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 74713789
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide
CID 3332193
3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
CID 77064958
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 16564214
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-tert-butyl-2-methoxyphenyl)prop-2-enamide
CID 7935899
3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252922

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide (CID 78772234) is 3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide is COc1ccc(Br)cc1C=CC(=O)Nc1ccnn1C(C)C.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
The InChIKey is RZZPXVRENPGVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c1-11(2)20-15(8-9-18-20)19-16(21)7-4-12-10-13(17)5-6-14(12)22-3/h4-11H,1-3H3,(H,19,21).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide has a molecular weight of 364.24 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 78772234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).