[1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone

C19H19IN4O — CID 86881866

IUPAC[1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cccn1-c1cccc(I)c1)N1CCCC(n2cccn2)C1
InChIInChI=1S/C19H19IN4O/c20-15-5-1-6-16(13-15)23-11-3-8-18(23)19(25)22-10-2-7-17(14-22)24-12-4-9-21-24/h1,3-6,8-9,11-13,17H,2,7,10,14H2
InChIKeyDFJRZGZPTUMZJQ-UHFFFAOYSA-N
MW446.29 g/mol
LogP3.76
Rot. Bonds3

About [1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone

[1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone (PubChem CID 86881866) 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-pyrazol-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
PubChem CID86881866
Molecular FormulaC19H19IN4O
Molecular Weight446.29 g/mol
Exact Mass446.06
IUPAC Name[1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cccn1-c1cccc(I)c1)N1CCCC(n2cccn2)C1
InChIInChI=1S/C19H19IN4O/c20-15-5-1-6-16(13-15)23-11-3-8-18(23)19(25)22-10-2-7-17(14-22)24-12-4-9-21-24/h1,3-6,8-9,11-13,17H,2,7,10,14H2
InChIKeyDFJRZGZPTUMZJQ-UHFFFAOYSA-N
XLogP3.76
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 86905735
[1-(3-iodophenyl)pyrrol-2-yl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 86881753
(1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158674
[1-(2-phenylethyl)pyrrol-2-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95287919
(4-aminophenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 110474500
1,3-benzodioxol-5-yl-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158283
[4-(aminomethyl)piperidin-1-yl]-[1-(3-iodophenyl)pyrrol-2-yl]methanone
CID 75513682
[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 95282730
1-methyl-3-[(3S)-3-pyrazol-1-ylpiperidine-1-carbonyl]pyridin-2-one
CID 95383189
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95272362
(2,5-dimethylthiophen-3-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95282542
[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-thiophen-3-ylmethanone
CID 95383030

Frequently Asked Questions

What is the IUPAC name of [1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone (CID 86881866) is [1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone is O=C(c1cccn1-c1cccc(I)c1)N1CCCC(n2cccn2)C1.
What is the InChIKey of [1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone?
The InChIKey is DFJRZGZPTUMZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN4O/c20-15-5-1-6-16(13-15)23-11-3-8-18(23)19(25)22-10-2-7-17(14-22)24-12-4-9-21-24/h1,3-6,8-9,11-13,17H,2,7,10,14H2.
What are the key properties of [1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone?
[1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone has a molecular weight of 446.29 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-iodophenyl)pyrrol-2-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 86881866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).