3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile

C15H22BrN5O2Si — CID 164718679

IUPAC3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile
SMILESCn1ncc(C(O)c2cc(C#N)n(COCC[Si](C)(C)C)n2)c1Br
InChIInChI=1S/C15H22BrN5O2Si/c1-20-15(16)12(9-18-20)14(22)13-7-11(8-17)21(19-13)10-23-5-6-24(2,3)4/h7,9,14,22H,5-6,10H2,1-4H3
InChIKeyPMXVZHDDQOGRJC-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.64
Rot. Bonds7

About 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile

3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile (PubChem CID 164718679) has the molecular formula C15H22BrN5O2Si and a molecular weight of 412.36 g/mol. Its IUPAC name is 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile
PubChem CID164718679
Molecular FormulaC15H22BrN5O2Si
Molecular Weight412.36 g/mol
Exact Mass411.07
IUPAC Name3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile
SMILESCn1ncc(C(O)c2cc(C#N)n(COCC[Si](C)(C)C)n2)c1Br
InChIInChI=1S/C15H22BrN5O2Si/c1-20-15(16)12(9-18-20)14(22)13-7-11(8-17)21(19-13)10-23-5-6-24(2,3)4/h7,9,14,22H,5-6,10H2,1-4H3
InChIKeyPMXVZHDDQOGRJC-UHFFFAOYSA-N
XLogP2.64
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.64
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile?
The IUPAC name of 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile (CID 164718679) is 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile.
What is the SMILES notation for 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile?
The canonical SMILES for 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile is Cn1ncc(C(O)c2cc(C#N)n(COCC[Si](C)(C)C)n2)c1Br.
What is the InChIKey of 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile?
The InChIKey is PMXVZHDDQOGRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN5O2Si/c1-20-15(16)12(9-18-20)14(22)13-7-11(8-17)21(19-13)10-23-5-6-24(2,3)4/h7,9,14,22H,5-6,10H2,1-4H3.
What are the key properties of 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile?
3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile has a molecular weight of 412.36 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile is sourced from PubChem (CID 164718679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).