tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate

C19H28ClN3O2Si — CID 153351097

IUPACtert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc([Si](C)(C)C(C)(C)C)n2)nc1Cl
InChIInChI=1S/C19H28ClN3O2Si/c1-18(2,3)25-17(24)13-9-10-14(21-16(13)20)23-12-11-15(22-23)26(7,8)19(4,5)6/h9-12H,1-8H3
InChIKeyPYYRNZYICVBGDO-UHFFFAOYSA-N
MW393.99 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate

tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate (PubChem CID 153351097) has the molecular formula C19H28ClN3O2Si and a molecular weight of 393.99 g/mol. Its IUPAC name is tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
PubChem CID153351097
Molecular FormulaC19H28ClN3O2Si
Molecular Weight393.99 g/mol
Exact Mass393.16
IUPAC Nametert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc([Si](C)(C)C(C)(C)C)n2)nc1Cl
InChIInChI=1S/C19H28ClN3O2Si/c1-18(2,3)25-17(24)13-9-10-14(21-16(13)20)23-12-11-15(22-23)26(7,8)19(4,5)6/h9-12H,1-8H3
InChIKeyPYYRNZYICVBGDO-UHFFFAOYSA-N
XLogP4.59
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.99
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate
CID 134393579
tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate
CID 134393632
N-(benzenesulfonyl)-6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxamide
CID 156680998
tert-butyl 2-chloro-6-[3-[(1R,2R)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2-chloro-6-[3-[(1S,2S)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate;2-chloro-6-[3-[(1R,2R)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid;2-chloro-6-[3-[(1S,2S)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 157497718
tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 170396213
tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 170396310
tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate
CID 170395822
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788
tert-butyl 6-[3-[2-[tert-butyl(dimethyl)silyl]oxy-2-dispiro[2.0.24.13]heptan-7-ylethoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;tert-butyl-[1-dispiro[2.0.24.13]heptan-7-yl-2-(1H-pyrazol-5-yloxy)ethoxy]-dimethylsilane;methane
CID 161165732
ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate
CID 153351086
2-hydroxypropan-2-yl 2,6-dichloropyridine-3-carboxylate
CID 143641342
2-chloro-6-(3-methoxypyrazol-1-yl)pyridine-3-carboxylic acid;prop-1-ene
CID 142372540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate (CID 153351097) is tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(-n2ccc([Si](C)(C)C(C)(C)C)n2)nc1Cl.
What is the InChIKey of tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
The InChIKey is PYYRNZYICVBGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2Si/c1-18(2,3)25-17(24)13-9-10-14(21-16(13)20)23-12-11-15(22-23)26(7,8)19(4,5)6/h9-12H,1-8H3.
What are the key properties of tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate has a molecular weight of 393.99 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 153351097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).