[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

C19H19IN4O — CID 86881753

IUPAC[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1cccn1-c1cccc(I)c1)N1CCCC(c2ccn[nH]2)C1
InChIInChI=1S/C19H19IN4O/c20-15-5-1-6-16(12-15)24-11-3-7-18(24)19(25)23-10-2-4-14(13-23)17-8-9-21-22-17/h1,3,5-9,11-12,14H,2,4,10,13H2,(H,21,22)
InChIKeyAEWZFTRGCWSIJJ-UHFFFAOYSA-N
MW446.29 g/mol
LogP3.82
Rot. Bonds3

About [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 86881753) has the molecular formula C19H19IN4O and a molecular weight of 446.29 g/mol. Its IUPAC name is [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID86881753
Molecular FormulaC19H19IN4O
Molecular Weight446.29 g/mol
Exact Mass446.06
IUPAC Name[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1cccn1-c1cccc(I)c1)N1CCCC(c2ccn[nH]2)C1
InChIInChI=1S/C19H19IN4O/c20-15-5-1-6-16(12-15)24-11-3-7-18(24)19(25)23-10-2-4-14(13-23)17-8-9-21-22-17/h1,3,5-9,11-12,14H,2,4,10,13H2,(H,21,22)
InChIKeyAEWZFTRGCWSIJJ-UHFFFAOYSA-N
XLogP3.82
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(2-methylpyrazol-3-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110271023
[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 86905735
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
(1-phenylpyrazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 126466165
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 125019919
cyclopropyl-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 62866717
[3-(1H-pyrazol-5-yl)piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 78917987
1H-indol-2-yl-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95189827
(2-amino-6-chlorophenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 63658805
[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-quinoxalin-5-ylmethanone
CID 95198872
(3-fluoro-2-methoxyphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 56757178

Frequently Asked Questions

What is the IUPAC name of [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 86881753) is [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is O=C(c1cccn1-c1cccc(I)c1)N1CCCC(c2ccn[nH]2)C1.
What is the InChIKey of [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is AEWZFTRGCWSIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN4O/c20-15-5-1-6-16(12-15)24-11-3-7-18(24)19(25)23-10-2-4-14(13-23)17-8-9-21-22-17/h1,3,5-9,11-12,14H,2,4,10,13H2,(H,21,22).
What are the key properties of [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 446.29 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 86881753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).