(4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone

C19H18IN5O2 — CID 121163196

IUPAC(4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
SMILESO=C(c1ccc(I)cc1)N1CCC(Oc2ccc(-n3cccn3)nn2)CC1
InChIInChI=1S/C19H18IN5O2/c20-15-4-2-14(3-5-15)19(26)24-12-8-16(9-13-24)27-18-7-6-17(22-23-18)25-11-1-10-21-25/h1-7,10-11,16H,8-9,12-13H2
InChIKeyMITKSQMTNSFOMX-UHFFFAOYSA-N
MW475.29 g/mol
LogP2.95
Rot. Bonds4

About (4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone

(4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone (PubChem CID 121163196) has the molecular formula C19H18IN5O2 and a molecular weight of 475.29 g/mol. Its IUPAC name is (4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
PubChem CID121163196
Molecular FormulaC19H18IN5O2
Molecular Weight475.29 g/mol
Exact Mass475.05
IUPAC Name(4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
SMILESO=C(c1ccc(I)cc1)N1CCC(Oc2ccc(-n3cccn3)nn2)CC1
InChIInChI=1S/C19H18IN5O2/c20-15-4-2-14(3-5-15)19(26)24-12-8-16(9-13-24)27-18-7-6-17(22-23-18)25-11-1-10-21-25/h1-7,10-11,16H,8-9,12-13H2
InChIKeyMITKSQMTNSFOMX-UHFFFAOYSA-N
XLogP2.95
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163039
(2,6-difluorophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163019
(3-fluoro-4-methoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163245
[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 121163236
(5-bromofuran-2-yl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163085
oxan-4-yl-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163206
(2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163003
2-ethoxy-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone
CID 121162979
1-adamantyl-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121162974
N-propyl-4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidine-1-carboxamide
CID 121163347
[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163177
2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone
CID 121163128

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone?
The IUPAC name of (4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone (CID 121163196) is (4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone.
What is the SMILES notation for (4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone?
The canonical SMILES for (4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone is O=C(c1ccc(I)cc1)N1CCC(Oc2ccc(-n3cccn3)nn2)CC1.
What is the InChIKey of (4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone?
The InChIKey is MITKSQMTNSFOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN5O2/c20-15-4-2-14(3-5-15)19(26)24-12-8-16(9-13-24)27-18-7-6-17(22-23-18)25-11-1-10-21-25/h1-7,10-11,16H,8-9,12-13H2.
What are the key properties of (4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone?
(4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone has a molecular weight of 475.29 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone is sourced from PubChem (CID 121163196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).