tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate

C14H22IN3O2 — CID 121305491

IUPACtert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cn[nH]c2I)CC1
InChIInChI=1S/C14H22IN3O2/c1-14(2,3)20-13(19)18-6-4-10(5-7-18)8-11-9-16-17-12(11)15/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyGLBTYCQVVQWFRO-UHFFFAOYSA-N
MW391.25 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate (PubChem CID 121305491) has the molecular formula C14H22IN3O2 and a molecular weight of 391.25 g/mol. Its IUPAC name is tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate
PubChem CID121305491
Molecular FormulaC14H22IN3O2
Molecular Weight391.25 g/mol
Exact Mass391.08
IUPAC Nametert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cn[nH]c2I)CC1
InChIInChI=1S/C14H22IN3O2/c1-14(2,3)20-13(19)18-6-4-10(5-7-18)8-11-9-16-17-12(11)15/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyGLBTYCQVVQWFRO-UHFFFAOYSA-N
XLogP3.20
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate
CID 166812304
tert-butyl 4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]piperidine-1-carboxylate
CID 124907891
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 178111899
tert-butyl 4-[2-oxo-2-(2H-triazol-4-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 75494536
tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 59818102
tert-butyl 4-[[4-[(2,6-diethylbenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;ethane
CID 143263584
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363385
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate (CID 121305491) is tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cn[nH]c2I)CC1.
What is the InChIKey of tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate?
The InChIKey is GLBTYCQVVQWFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN3O2/c1-14(2,3)20-13(19)18-6-4-10(5-7-18)8-11-9-16-17-12(11)15/h9-10H,4-8H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate has a molecular weight of 391.25 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 121305491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).