1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone

C24H31IN4O3Si — CID 158686828

IUPAC1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone
SMILES[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(C)=O)c(I)nn3CC2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C24H31IN4O3Si/c1-16(30)22-20-14-28(21(31)12-17-8-10-18(26-5)11-9-17)19(13-29(20)27-23(22)25)15-32-33(6,7)24(2,3)4/h8-11,19H,12-15H2,1-4,6-7H3
InChIKeyPZXNYYADYZHJHQ-UHFFFAOYSA-N
MW578.53 g/mol
LogP5.22
Rot. Bonds6

About 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone

1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone (PubChem CID 158686828) has the molecular formula C24H31IN4O3Si and a molecular weight of 578.53 g/mol. Its IUPAC name is 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone.

Molecular Properties

Compound Name1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone
PubChem CID158686828
Molecular FormulaC24H31IN4O3Si
Molecular Weight578.53 g/mol
Exact Mass578.12
IUPAC Name1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone
SMILES[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(C)=O)c(I)nn3CC2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C24H31IN4O3Si/c1-16(30)22-20-14-28(21(31)12-17-8-10-18(26-5)11-9-17)19(13-29(20)27-23(22)25)15-32-33(6,7)24(2,3)4/h8-11,19H,12-15H2,1-4,6-7H3
InChIKeyPZXNYYADYZHJHQ-UHFFFAOYSA-N
XLogP5.22
TPSA68.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone?
The IUPAC name of 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone (CID 158686828) is 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone.
What is the SMILES notation for 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone?
The canonical SMILES for 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone is [C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(C)=O)c(I)nn3CC2CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone?
The InChIKey is PZXNYYADYZHJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31IN4O3Si/c1-16(30)22-20-14-28(21(31)12-17-8-10-18(26-5)11-9-17)19(13-29(20)27-23(22)25)15-32-33(6,7)24(2,3)4/h8-11,19H,12-15H2,1-4,6-7H3.
What are the key properties of 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone?
1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone has a molecular weight of 578.53 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone is sourced from PubChem (CID 158686828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).