(Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide

C22H21BrClN3O3 — CID 92903679

IUPAC(Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)NCc2cnn(C)c2)cc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C22H21BrClN3O3/c1-27-13-16(12-26-27)11-25-22(28)8-4-15-3-6-20(29-2)17(9-15)14-30-21-7-5-18(24)10-19(21)23/h3-10,12-13H,11,14H2,1-2H3,(H,25,28)/b8-4-
InChIKeyDYOKJZIKRWUUKH-YWEYNIOJSA-N
MW490.79 g/mol
LogP4.75
Rot. Bonds8

About (Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide

(Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 92903679) has the molecular formula C22H21BrClN3O3 and a molecular weight of 490.79 g/mol. Its IUPAC name is (Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID92903679
Molecular FormulaC22H21BrClN3O3
Molecular Weight490.79 g/mol
Exact Mass489.05
IUPAC Name(Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)NCc2cnn(C)c2)cc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C22H21BrClN3O3/c1-27-13-16(12-26-27)11-25-22(28)8-4-15-3-6-20(29-2)17(9-15)14-30-21-7-5-18(24)10-19(21)23/h3-10,12-13H,11,14H2,1-2H3,(H,25,28)/b8-4-
InChIKeyDYOKJZIKRWUUKH-YWEYNIOJSA-N
XLogP4.75
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.79
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 1001142
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 1236045
(Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 92898635
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 6283973
(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543253
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566951
(E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19322741
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 6166879
3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4623200
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543307
(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19330271
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91684795

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide (CID 92903679) is (Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide is COc1ccc(/C=C\C(=O)NCc2cnn(C)c2)cc1COc1ccc(Cl)cc1Br.
What is the InChIKey of (Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is DYOKJZIKRWUUKH-YWEYNIOJSA-N. The full InChI is InChI=1S/C22H21BrClN3O3/c1-27-13-16(12-26-27)11-25-22(28)8-4-15-3-6-20(29-2)17(9-15)14-30-21-7-5-18(24)10-19(21)23/h3-10,12-13H,11,14H2,1-2H3,(H,25,28)/b8-4-.
What are the key properties of (Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
(Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 490.79 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 92903679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).