(Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide

C21H22BrN3O — CID 126196589

IUPAC(Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)NC2CCCC2)c(C)n1-c1ccccc1Br
InChIInChI=1S/C21H22BrN3O/c1-14-11-16(15(2)25(14)20-10-6-5-9-19(20)22)12-17(13-23)21(26)24-18-7-3-4-8-18/h5-6,9-12,18H,3-4,7-8H2,1-2H3,(H,24,26)/b17-12-
InChIKeyXLFLCEWZCMWRGC-ATVHPVEESA-N
MW412.33 g/mol
LogP4.82
Rot. Bonds4

About (Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide

(Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 126196589) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is (Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
PubChem CID126196589
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name(Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)NC2CCCC2)c(C)n1-c1ccccc1Br
InChIInChI=1S/C21H22BrN3O/c1-14-11-16(15(2)25(14)20-10-6-5-9-19(20)22)12-17(13-23)21(26)24-18-7-3-4-8-18/h5-6,9-12,18H,3-4,7-8H2,1-2H3,(H,24,26)/b17-12-
InChIKeyXLFLCEWZCMWRGC-ATVHPVEESA-N
XLogP4.82
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 126198901
(Z)-2-cyano-N-cyclohexyl-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)prop-2-enamide
CID 126242063
2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 3432072
(E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide
CID 21234204
(Z)-2-cyano-N-cyclopentyl-3-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126202421
3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide
CID 75312618
(Z)-2-cyano-N-cyclopentyl-3-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)prop-2-enamide
CID 126199886
3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide
CID 84948505
methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98088979
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2208588
(Z)-2-cyano-N-cyclopentyl-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126197465
(E)-2-cyano-N-cyclopropyl-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide
CID 9187527

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide?
The IUPAC name of (Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide (CID 126196589) is (Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide?
The canonical SMILES for (Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)NC2CCCC2)c(C)n1-c1ccccc1Br.
What is the InChIKey of (Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide?
The InChIKey is XLFLCEWZCMWRGC-ATVHPVEESA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-14-11-16(15(2)25(14)20-10-6-5-9-19(20)22)12-17(13-23)21(26)24-18-7-3-4-8-18/h5-6,9-12,18H,3-4,7-8H2,1-2H3,(H,24,26)/b17-12-.
What are the key properties of (Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide?
(Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 412.33 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 126196589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).