[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

C18H18IN5O — CID 86905735

IUPAC[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1cccn1-c1cccc(I)c1)N1CCCC(n2cncn2)C1
InChIInChI=1S/C18H18IN5O/c19-14-4-1-5-15(10-14)23-9-3-7-17(23)18(25)22-8-2-6-16(11-22)24-13-20-12-21-24/h1,3-5,7,9-10,12-13,16H,2,6,8,11H2
InChIKeyMKGIJYGOUNCRIQ-UHFFFAOYSA-N
MW447.28 g/mol
LogP3.15
Rot. Bonds3

About [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (PubChem CID 86905735) has the molecular formula C18H18IN5O and a molecular weight of 447.28 g/mol. Its IUPAC name is [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
PubChem CID86905735
Molecular FormulaC18H18IN5O
Molecular Weight447.28 g/mol
Exact Mass447.06
IUPAC Name[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1cccn1-c1cccc(I)c1)N1CCCC(n2cncn2)C1
InChIInChI=1S/C18H18IN5O/c19-14-4-1-5-15(10-14)23-9-3-7-17(23)18(25)22-8-2-6-16(11-22)24-13-20-12-21-24/h1,3-5,7,9-10,12-13,16H,2,6,8,11H2
InChIKeyMKGIJYGOUNCRIQ-UHFFFAOYSA-N
XLogP3.15
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 86881866
[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 86881753
2,3-dihydro-1H-inden-5-yl-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736385
(2,5-dimethylthiophen-3-yl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 86768302
[4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone
CID 75513682
(2-cyclopentyloxyphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95764975
(1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761368
(2-cyclopropylpyrimidin-4-yl)-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95767169
(2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761382
(3S)-N-[3-(2-fluoroethoxy)phenyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 124570047
[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840660
(3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 56826326

Frequently Asked Questions

What is the IUPAC name of [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (CID 86905735) is [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is O=C(c1cccn1-c1cccc(I)c1)N1CCCC(n2cncn2)C1.
What is the InChIKey of [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is MKGIJYGOUNCRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN5O/c19-14-4-1-5-15(10-14)23-9-3-7-17(23)18(25)22-8-2-6-16(11-22)24-13-20-12-21-24/h1,3-5,7,9-10,12-13,16H,2,6,8,11H2.
What are the key properties of [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 447.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 86905735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).