3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile

C30H44I2N10O4Si2 — CID 164964842

IUPAC3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
SMILESC[Si](C)(C)CCOCn1nccc1C#N.Cn1cc(C(O)c2cc(C#N)n(COCC[Si](C)(C)C)n2)c(I)n1.Cn1cc(C=O)c(I)n1
InChIInChI=1S/C15H22IN5O2Si.C10H17N3OSi.C5H5IN2O/c1-20-9-12(15(16)19-20)14(22)13-7-11(8-17)21(18-13)10-23-5-6-24(2,3)4;1-15(2,3)7-6-14-9-13-10(8-11)4-5-12-13;1-8-2-4(3-9)5(6)7-8/h7,9,14,22H,5-6,10H2,1-4H3;4-5H,6-7,9H2,1-3H3;2-3H,1H3
InChIKeyCIMIYYRRBOHQOO-UHFFFAOYSA-N
MW918.73 g/mol
LogP5.39
Rot. Bonds13

About 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile

3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile (PubChem CID 164964842) has the molecular formula C30H44I2N10O4Si2 and a molecular weight of 918.73 g/mol. Its IUPAC name is 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
PubChem CID164964842
Molecular FormulaC30H44I2N10O4Si2
Molecular Weight918.73 g/mol
Exact Mass918.12
IUPAC Name3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
SMILESC[Si](C)(C)CCOCn1nccc1C#N.Cn1cc(C(O)c2cc(C#N)n(COCC[Si](C)(C)C)n2)c(I)n1.Cn1cc(C=O)c(I)n1
InChIInChI=1S/C15H22IN5O2Si.C10H17N3OSi.C5H5IN2O/c1-20-9-12(15(16)19-20)14(22)13-7-11(8-17)21(18-13)10-23-5-6-24(2,3)4;1-15(2,3)7-6-14-9-13-10(8-11)4-5-12-13;1-8-2-4(3-9)5(6)7-8/h7,9,14,22H,5-6,10H2,1-4H3;4-5H,6-7,9H2,1-3H3;2-3H,1H3
InChIKeyCIMIYYRRBOHQOO-UHFFFAOYSA-N
XLogP5.39
TPSA174.62 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.73
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

5-[Hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile
CID 164971374
5-[Hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
CID 165023661

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
The IUPAC name of 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile (CID 164964842) is 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile is C[Si](C)(C)CCOCn1nccc1C#N.Cn1cc(C(O)c2cc(C#N)n(COCC[Si](C)(C)C)n2)c(I)n1.Cn1cc(C=O)c(I)n1.
What is the InChIKey of 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
The InChIKey is CIMIYYRRBOHQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN5O2Si.C10H17N3OSi.C5H5IN2O/c1-20-9-12(15(16)19-20)14(22)13-7-11(8-17)21(18-13)10-23-5-6-24(2,3)4;1-15(2,3)7-6-14-9-13-10(8-11)4-5-12-13;1-8-2-4(3-9)5(6)7-8/h7,9,14,22H,5-6,10H2,1-4H3;4-5H,6-7,9H2,1-3H3;2-3H,1H3.
What are the key properties of 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile?
3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile has a molecular weight of 918.73 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 164964842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).