(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide

C16H18BrN3O2 — CID 19458393

IUPAC(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2c(Br)cnn2C)cc1
InChIInChI=1S/C16H18BrN3O2/c1-19(11-15-14(17)10-18-20(15)2)16(21)9-6-12-4-7-13(22-3)8-5-12/h4-10H,11H2,1-3H3/b9-6+
InChIKeyYGUCFSNGZPGTGZ-RMKNXTFCSA-N
MW364.24 g/mol
LogP2.86
Rot. Bonds5

About (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide

(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide (PubChem CID 19458393) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide
PubChem CID19458393
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2c(Br)cnn2C)cc1
InChIInChI=1S/C16H18BrN3O2/c1-19(11-15-14(17)10-18-20(15)2)16(21)9-6-12-4-7-13(22-3)8-5-12/h4-10H,11H2,1-3H3/b9-6+
InChIKeyYGUCFSNGZPGTGZ-RMKNXTFCSA-N
XLogP2.86
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
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-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 19460508
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19502981
N-methoxy-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 54257265
N-[4-(dimethylamino)butyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 162878387
(E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1-ethylpyrazol-4-yl)-N-methylprop-2-enamide
CID 19460459
3-(4-methoxyphenyl)-N,N-dipropylprop-2-enamide
CID 3500968
N-(2-hydroxy-3-methoxypropyl)-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 76911057
(E)-N-[(2-bromophenyl)methyl]-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 39995953
(E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 51155113
1-(4-bromo-1-methylpyrazol-5-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 4776396
(E)-3-(4-methoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 50874817
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 39972137

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide (CID 19458393) is (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide is COc1ccc(/C=C/C(=O)N(C)Cc2c(Br)cnn2C)cc1.
What is the InChIKey of (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is YGUCFSNGZPGTGZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c1-19(11-15-14(17)10-18-20(15)2)16(21)9-6-12-4-7-13(22-3)8-5-12/h4-10H,11H2,1-3H3/b9-6+.
What are the key properties of (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide?
(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 364.24 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 19458393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).