tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate

C24H27IN4O3 — CID 163690707

IUPACtert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2n[nH]c(-c3ccc(I)cc3)c2-c2ccncc2)CC1
InChIInChI=1S/C24H27IN4O3/c1-24(2,3)32-23(30)29-14-10-19(11-15-29)31-22-20(16-8-12-26-13-9-16)21(27-28-22)17-4-6-18(25)7-5-17/h4-9,12-13,19H,10-11,14-15H2,1-3H3,(H,27,28)
InChIKeyJSSSHZKDQIWDKO-UHFFFAOYSA-N
MW546.41 g/mol
LogP5.52
Rot. Bonds4

About tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate (PubChem CID 163690707) has the molecular formula C24H27IN4O3 and a molecular weight of 546.41 g/mol. Its IUPAC name is tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate
PubChem CID163690707
Molecular FormulaC24H27IN4O3
Molecular Weight546.41 g/mol
Exact Mass546.11
IUPAC Nametert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2n[nH]c(-c3ccc(I)cc3)c2-c2ccncc2)CC1
InChIInChI=1S/C24H27IN4O3/c1-24(2,3)32-23(30)29-14-10-19(11-15-29)31-22-20(16-8-12-26-13-9-16)21(27-28-22)17-4-6-18(25)7-5-17/h4-9,12-13,19H,10-11,14-15H2,1-3H3,(H,27,28)
InChIKeyJSSSHZKDQIWDKO-UHFFFAOYSA-N
XLogP5.52
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.41
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[5-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)oxy-1H-pyrazol-4-yl]pyridine
CID 22037499
tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate
CID 142713810
tert-butyl 4-(5-iodopyrimidin-2-yl)oxypiperidine-1-carboxylate
CID 67529349
3-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-4-carboxylic acid
CID 130406230
tert-butyl 4-(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate
CID 136881552
tert-butyl 4-[4-(2H-tetrazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 23019436
tert-butyl (3R)-3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 58548011
tert-butyl 3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 76819357
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871
tert-butyl 4-(5-iodo-3-pyridinyl)piperidine-1-carboxylate
CID 91663948
tert-butyl 4-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 146167371
tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate
CID 67072628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate (CID 163690707) is tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2n[nH]c(-c3ccc(I)cc3)c2-c2ccncc2)CC1.
What is the InChIKey of tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate?
The InChIKey is JSSSHZKDQIWDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27IN4O3/c1-24(2,3)32-23(30)29-14-10-19(11-15-29)31-22-20(16-8-12-26-13-9-16)21(27-28-22)17-4-6-18(25)7-5-17/h4-9,12-13,19H,10-11,14-15H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate has a molecular weight of 546.41 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 163690707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).