tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate

C17H28IN3O2 — CID 141327871

IUPACtert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)n1cc(CC2CCN(C(=O)OC(C)(C)C)CC2)c(I)n1
InChIInChI=1S/C17H28IN3O2/c1-12(2)21-11-14(15(18)19-21)10-13-6-8-20(9-7-13)16(22)23-17(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyWBZMZEXNHSYIOL-UHFFFAOYSA-N
MW433.33 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate (PubChem CID 141327871) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate
PubChem CID141327871
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC Nametert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)n1cc(CC2CCN(C(=O)OC(C)(C)C)CC2)c(I)n1
InChIInChI=1S/C17H28IN3O2/c1-12(2)21-11-14(15(18)19-21)10-13-6-8-20(9-7-13)16(22)23-17(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyWBZMZEXNHSYIOL-UHFFFAOYSA-N
XLogP4.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.26
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

tert-Butyl 4-(4-iodo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 45480389
tert-butyl 4-(1-methyl-1H-pyrazole-4-carbonyl)piperidine-1-carboxylate
CID 66678035
Tert-butyl 2-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]piperidine-1-carboxylate
CID 126818100
tert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 164632940
Tert-butyl 4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 146402214
tert-butyl (3R,4R)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 146402216
tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 146423576
tert-Butyl (3S,4S)-3-fluoro-4-(4-iodo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 146567961
Tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 153338997
tert-butyl (3S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate
CID 153567146
Tert-butyl 4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidine-1-carboxylate
CID 166561620
Tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate
CID 168887698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate (CID 141327871) is tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate is CC(C)n1cc(CC2CCN(C(=O)OC(C)(C)C)CC2)c(I)n1.
What is the InChIKey of tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate?
The InChIKey is WBZMZEXNHSYIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28IN3O2/c1-12(2)21-11-14(15(18)19-21)10-13-6-8-20(9-7-13)16(22)23-17(3,4)5/h11-13H,6-10H2,1-5H3.
What are the key properties of tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate has a molecular weight of 433.33 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 141327871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).