(Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

C22H16Br2ClN3O — CID 124531953

IUPAC(Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCc1c(Br)c(/C=C(/C#N)C(=O)Nc2ccccc2Cl)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H16Br2ClN3O/c1-13-18(21(24)14(2)28(13)17-9-7-16(23)8-10-17)11-15(12-26)22(29)27-20-6-4-3-5-19(20)25/h3-11H,1-2H3,(H,27,29)/b15-11-
InChIKeyQBNFSXXRAPPUPL-PTNGSMBKSA-N
MW533.65 g/mol
LogP6.82
Rot. Bonds4

About (Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

(Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 124531953) has the molecular formula C22H16Br2ClN3O and a molecular weight of 533.65 g/mol. Its IUPAC name is (Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID124531953
Molecular FormulaC22H16Br2ClN3O
Molecular Weight533.65 g/mol
Exact Mass530.93
IUPAC Name(Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCc1c(Br)c(/C=C(/C#N)C(=O)Nc2ccccc2Cl)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H16Br2ClN3O/c1-13-18(21(24)14(2)28(13)17-9-7-16(23)8-10-17)11-15(12-26)22(29)27-20-6-4-3-5-19(20)25/h3-11H,1-2H3,(H,27,29)/b15-11-
InChIKeyQBNFSXXRAPPUPL-PTNGSMBKSA-N
XLogP6.82
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 92989011
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
CID 23476794
(E)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enamide
CID 7967198
3-(2-chlorophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4796926
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1355855
(Z)-N-(4-bromophenyl)-3-(2-chloroanilino)-2-cyanoprop-2-enamide
CID 108815712
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1356010
3-(4-acetamidophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 5241148
N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4083791
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276328
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 18229567
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
CID 7967346

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (CID 124531953) is (Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is Cc1c(Br)c(/C=C(/C#N)C(=O)Nc2ccccc2Cl)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of (Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is QBNFSXXRAPPUPL-PTNGSMBKSA-N. The full InChI is InChI=1S/C22H16Br2ClN3O/c1-13-18(21(24)14(2)28(13)17-9-7-16(23)8-10-17)11-15(12-26)22(29)27-20-6-4-3-5-19(20)25/h3-11H,1-2H3,(H,27,29)/b15-11-.
What are the key properties of (Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 533.65 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 124531953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).