[4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate

C18H27BrN4O3 — CID 174684244

IUPAC[4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)n1ncc(CC2(N=C=O)CCN(OC(=O)C(C)(C)C)CC2)c1Br
InChIInChI=1S/C18H27BrN4O3/c1-13(2)23-15(19)14(11-21-23)10-18(20-12-24)6-8-22(9-7-18)26-16(25)17(3,4)5/h11,13H,6-10H2,1-5H3
InChIKeyIVJYZGLPPFCERY-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.44
Rot. Bonds5

About [4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate

[4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174684244) has the molecular formula C18H27BrN4O3 and a molecular weight of 427.34 g/mol. Its IUPAC name is [4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174684244
Molecular FormulaC18H27BrN4O3
Molecular Weight427.34 g/mol
Exact Mass426.13
IUPAC Name[4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)n1ncc(CC2(N=C=O)CCN(OC(=O)C(C)(C)C)CC2)c1Br
InChIInChI=1S/C18H27BrN4O3/c1-13(2)23-15(19)14(11-21-23)10-18(20-12-24)6-8-22(9-7-18)26-16(25)17(3,4)5/h11,13H,6-10H2,1-5H3
InChIKeyIVJYZGLPPFCERY-UHFFFAOYSA-N
XLogP3.44
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate (CID 174684244) is [4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate is CC(C)n1ncc(CC2(N=C=O)CCN(OC(=O)C(C)(C)C)CC2)c1Br.
What is the InChIKey of [4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is IVJYZGLPPFCERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O3/c1-13(2)23-15(19)14(11-21-23)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-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate?
[4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 427.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174684244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).