tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate

C18H24ClN3O3 — CID 134393579

IUPACtert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OCc1ccn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)n2)n1
InChIInChI=1S/C18H24ClN3O3/c1-17(2,3)24-11-12-9-10-22(21-12)14-8-7-13(15(19)20-14)16(23)25-18(4,5)6/h7-10H,11H2,1-6H3
InChIKeyGUCGRKZCHXKWDK-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.19
Rot. Bonds4

About tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate

tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 134393579) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate
PubChem CID134393579
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Nametert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OCc1ccn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)n2)n1
InChIInChI=1S/C18H24ClN3O3/c1-17(2,3)24-11-12-9-10-22(21-12)14-8-7-13(15(19)20-14)16(23)25-18(4,5)6/h7-10H,11H2,1-6H3
InChIKeyGUCGRKZCHXKWDK-UHFFFAOYSA-N
XLogP4.19
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate
CID 170395822
tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 153351097
tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate
CID 134393632
tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 170396213
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)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 170396310
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788
ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate
CID 153351086
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
dipotassium;tert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate;tert-butyl 2,6-dichloropyridine-3-carboxylate;5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]-1H-pyrazole;hydride;oxido formate
CID 157154218
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 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate (CID 134393579) is tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate is CC(C)(C)OCc1ccn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)n2)n1.
What is the InChIKey of tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate?
The InChIKey is GUCGRKZCHXKWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c1-17(2,3)24-11-12-9-10-22(21-12)14-8-7-13(15(19)20-14)16(23)25-18(4,5)6/h7-10H,11H2,1-6H3.
What are the key properties of tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate?
tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 365.86 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134393579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).