tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate

C20H24ClFIN3O3 — CID 167388872

IUPACtert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2nn(Cc3ccc(Cl)cc3F)cc2I)CC1
InChIInChI=1S/C20H24ClFIN3O3/c1-20(2,3)29-19(27)25-8-6-15(7-9-25)28-18-17(23)12-26(24-18)11-13-4-5-14(21)10-16(13)22/h4-5,10,12,15H,6-9,11H2,1-3H3
InChIKeyQYSSOWPSYMQIFU-UHFFFAOYSA-N
MW535.79 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate (PubChem CID 167388872) has the molecular formula C20H24ClFIN3O3 and a molecular weight of 535.79 g/mol. Its IUPAC name is tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate
PubChem CID167388872
Molecular FormulaC20H24ClFIN3O3
Molecular Weight535.79 g/mol
Exact Mass535.05
IUPAC Nametert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2nn(Cc3ccc(Cl)cc3F)cc2I)CC1
InChIInChI=1S/C20H24ClFIN3O3/c1-20(2,3)29-19(27)25-8-6-15(7-9-25)28-18-17(23)12-26(24-18)11-13-4-5-14(21)10-16(13)22/h4-5,10,12,15H,6-9,11H2,1-3H3
InChIKeyQYSSOWPSYMQIFU-UHFFFAOYSA-N
XLogP5.11
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.79
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate (CID 167388872) is tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2nn(Cc3ccc(Cl)cc3F)cc2I)CC1.
What is the InChIKey of tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate?
The InChIKey is QYSSOWPSYMQIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFIN3O3/c1-20(2,3)29-19(27)25-8-6-15(7-9-25)28-18-17(23)12-26(24-18)11-13-4-5-14(21)10-16(13)22/h4-5,10,12,15H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate has a molecular weight of 535.79 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 167388872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).