(E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile

C22H16Br2ClN3O2 — CID 126387429

IUPAC(E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)n1
InChIInChI=1S/C22H16Br2ClN3O2/c1-13-7-14(2)28(27-13)22(29)17(11-26)8-15-9-18(23)21(19(24)10-15)30-12-16-5-3-4-6-20(16)25/h3-10H,12H2,1-2H3/b17-8+
InChIKeyWREOUPHAZJNBOD-CAOOACKPSA-N
MW549.65 g/mol
LogP6.50
Rot. Bonds5

About (E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile

(E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile (PubChem CID 126387429) has the molecular formula C22H16Br2ClN3O2 and a molecular weight of 549.65 g/mol. Its IUPAC name is (E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
PubChem CID126387429
Molecular FormulaC22H16Br2ClN3O2
Molecular Weight549.65 g/mol
Exact Mass546.93
IUPAC Name(E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)n1
InChIInChI=1S/C22H16Br2ClN3O2/c1-13-7-14(2)28(27-13)22(29)17(11-26)8-15-9-18(23)21(19(24)10-15)30-12-16-5-3-4-6-20(16)25/h3-10H,12H2,1-2H3/b17-8+
InChIKeyWREOUPHAZJNBOD-CAOOACKPSA-N
XLogP6.50
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126374913
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126196299
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 98098400
(E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126050614
(E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126383239
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 98098379
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377643
(E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126382224
(E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126385934
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534736
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile
CID 126393216
(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534184

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile (CID 126387429) is (E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile is Cc1cc(C)n(C(=O)/C(C#N)=C/c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)n1.
What is the InChIKey of (E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The InChIKey is WREOUPHAZJNBOD-CAOOACKPSA-N. The full InChI is InChI=1S/C22H16Br2ClN3O2/c1-13-7-14(2)28(27-13)22(29)17(11-26)8-15-9-18(23)21(19(24)10-15)30-12-16-5-3-4-6-20(16)25/h3-10H,12H2,1-2H3/b17-8+.
What are the key properties of (E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
(E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile has a molecular weight of 549.65 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126387429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).