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

C15H22IN5O2Si — CID 164718878

IUPAC3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile
SMILESCn1cc(C(O)c2cc(C#N)n(COCC[Si](C)(C)C)n2)c(I)n1
InChIInChI=1S/C15H22IN5O2Si/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/h7,9,14,22H,5-6,10H2,1-4H3
InChIKeyKLQAZEYZUNETEE-UHFFFAOYSA-N
MW459.36 g/mol
LogP2.49
Rot. Bonds7

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

3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile (PubChem CID 164718878) has the molecular formula C15H22IN5O2Si and a molecular weight of 459.36 g/mol. Its IUPAC name is 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile
PubChem CID164718878
Molecular FormulaC15H22IN5O2Si
Molecular Weight459.36 g/mol
Exact Mass459.06
IUPAC Name3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile
SMILESCn1cc(C(O)c2cc(C#N)n(COCC[Si](C)(C)C)n2)c(I)n1
InChIInChI=1S/C15H22IN5O2Si/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/h7,9,14,22H,5-6,10H2,1-4H3
InChIKeyKLQAZEYZUNETEE-UHFFFAOYSA-N
XLogP2.49
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile
CID 135086401
3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazine-4-carbonitrile
CID 172806040
5-hydroxy-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridine-3-carbonitrile
CID 171465845
[4-iodo-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methanol
CID 170617766
4-(2-methanimidoylprop-2-enyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carbonitrile
CID 164719083
2-[(6-chloro-3-iodo-4-methoxypyrazolo[5,4-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 151001898
(R)-(4-iodophenyl)-[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol
CID 125481141
(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 164718543
5-phenylsulfanyl-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
CID 135066496
methyl 5-methyl-2-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 171830742
2-[(3-bromo-5-iodo-4-propan-2-ylpyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 156733839
2-[[5-bromo-3-iodo-7-(prop-2-enoxymethyl)indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153306690

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile?
The IUPAC name of 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile (CID 164718878) is 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile.
What is the SMILES notation for 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile?
The canonical SMILES for 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile is Cn1cc(C(O)c2cc(C#N)n(COCC[Si](C)(C)C)n2)c(I)n1.
What is the InChIKey of 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile?
The InChIKey is KLQAZEYZUNETEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN5O2Si/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/h7,9,14,22H,5-6,10H2,1-4H3.
What are the key properties of 3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile?
3-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile has a molecular weight of 459.36 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 164718878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).