4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile

C22H20N4O3 — CID 31188867

IUPAC4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H20N4O3/c1-16-19(18(15-23)22(29-16)26-9-5-6-10-26)21(28)25-13-11-24(12-14-25)20(27)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3
InChIKeyONGMGCHQKYHSSO-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.85
Rot. Bonds3

About 4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile

4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile (PubChem CID 31188867) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile.

Molecular Properties

Compound Name4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
PubChem CID31188867
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H20N4O3/c1-16-19(18(15-23)22(29-16)26-9-5-6-10-26)21(28)25-13-11-24(12-14-25)20(27)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3
InChIKeyONGMGCHQKYHSSO-UHFFFAOYSA-N
XLogP2.85
TPSA82.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[(4S)-4-methylazepane-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile
CID 95138891
5-methyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-2-pyrrol-1-ylfuran-3-carbonitrile
CID 78808972
4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
CID 97001578
(2-oxo-2-piperidin-1-ylethyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782563
4-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 46474432
4-cyano-2-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 32914668
N-(5-chloro-2-methylphenyl)-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 86906820
4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 46539819
6-(4-benzoylpiperazin-1-yl)-2,4-dimethylpyridine-3-carbonitrile
CID 162637403
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 46398876
(4-phenylphenyl)-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]methanone
CID 108533783
(3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782450

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile?
The IUPAC name of 4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile (CID 31188867) is 4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile.
What is the SMILES notation for 4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile?
The canonical SMILES for 4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile is Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile?
The InChIKey is ONGMGCHQKYHSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-16-19(18(15-23)22(29-16)26-9-5-6-10-26)21(28)25-13-11-24(12-14-25)20(27)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3.
What are the key properties of 4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile?
4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile has a molecular weight of 388.43 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile is sourced from PubChem (CID 31188867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).