[4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate

C18H27IN4O3 — CID 175278963

IUPAC[4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)n1cc(CC2(N=C=O)CCN(OC(=O)C(C)(C)C)CC2)c(I)n1
InChIInChI=1S/C18H27IN4O3/c1-13(2)23-11-14(15(19)21-23)10-18(20-12-24)6-8-22(9-7-18)26-16(25)17(3,4)5/h11,13H,6-10H2,1-5H3
InChIKeyNCASVHCEMQZCCE-UHFFFAOYSA-N
MW474.34 g/mol
LogP3.29
Rot. Bonds5

About [4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate

[4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 175278963) has the molecular formula C18H27IN4O3 and a molecular weight of 474.34 g/mol. Its IUPAC name is [4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID175278963
Molecular FormulaC18H27IN4O3
Molecular Weight474.34 g/mol
Exact Mass474.11
IUPAC Name[4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)n1cc(CC2(N=C=O)CCN(OC(=O)C(C)(C)C)CC2)c(I)n1
InChIInChI=1S/C18H27IN4O3/c1-13(2)23-11-14(15(19)21-23)10-18(20-12-24)6-8-22(9-7-18)26-16(25)17(3,4)5/h11,13H,6-10H2,1-5H3
InChIKeyNCASVHCEMQZCCE-UHFFFAOYSA-N
XLogP3.29
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(1-Methylpyrazol-4-yl)pyrrolidin-1-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 162512098
tert-butyl 4-((3-iodo-1-isopropyl-1H-pyrazol-4-yl)methyl)-4-isocyanatopiperidine-1-carboxylate
CID 86664613
Tert-butyl 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]piperidine-1-carboxylate
CID 141327871
4-[(3-Iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine
CID 141327885
4-[(3-Iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine-1-carboxylic acid
CID 149887385
[4-[(5-Bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate
CID 174684244

Frequently Asked Questions

What is the IUPAC name of [4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate (CID 175278963) is [4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate is CC(C)n1cc(CC2(N=C=O)CCN(OC(=O)C(C)(C)C)CC2)c(I)n1.
What is the InChIKey of [4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is NCASVHCEMQZCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27IN4O3/c1-13(2)23-11-14(15(19)21-23)10-18(20-12-24)6-8-22(9-7-18)26-16(25)17(3,4)5/h11,13H,6-10H2,1-5H3.
What are the key properties of [4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate?
[4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 474.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175278963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).