(4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone

C19H20IN3O — CID 71882614

IUPAC(4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone
SMILESC#CCCN1CCN(C(=O)c2cccn2-c2cccc(I)c2)CC1
InChIInChI=1S/C19H20IN3O/c1-2-3-9-21-11-13-22(14-12-21)19(24)18-8-5-10-23(18)17-7-4-6-16(20)15-17/h1,4-8,10,15H,3,9,11-14H2
InChIKeyHHMZELFQHXEFIU-UHFFFAOYSA-N
MW433.29 g/mol
LogP2.86
Rot. Bonds4

About (4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone

(4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone (PubChem CID 71882614) has the molecular formula C19H20IN3O and a molecular weight of 433.29 g/mol. Its IUPAC name is (4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone
PubChem CID71882614
Molecular FormulaC19H20IN3O
Molecular Weight433.29 g/mol
Exact Mass433.07
IUPAC Name(4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone
SMILESC#CCCN1CCN(C(=O)c2cccn2-c2cccc(I)c2)CC1
InChIInChI=1S/C19H20IN3O/c1-2-3-9-21-11-13-22(14-12-21)19(24)18-8-5-10-23(18)17-7-4-6-16(20)15-17/h1,4-8,10,15H,3,9,11-14H2
InChIKeyHHMZELFQHXEFIU-UHFFFAOYSA-N
XLogP2.86
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone
CID 75513682
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 80666361
5-amino-1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]pyrazole-4-carbonitrile
CID 75420437
3-[4-(1-ethylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43638916
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 86875946
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
(2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23937716
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95751596
3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile
CID 115347859
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone
CID 159554619

Frequently Asked Questions

What is the IUPAC name of (4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone?
The IUPAC name of (4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone (CID 71882614) is (4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone.
What is the SMILES notation for (4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone?
The canonical SMILES for (4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone is C#CCCN1CCN(C(=O)c2cccn2-c2cccc(I)c2)CC1.
What is the InChIKey of (4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone?
The InChIKey is HHMZELFQHXEFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN3O/c1-2-3-9-21-11-13-22(14-12-21)19(24)18-8-5-10-23(18)17-7-4-6-16(20)15-17/h1,4-8,10,15H,3,9,11-14H2.
What are the key properties of (4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone?
(4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone has a molecular weight of 433.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-3-ynylpiperazin-1-yl)-[1-(3-iodophenyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 71882614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).