tert-butyl 2-chloro-6-[3-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate

C19H23ClFN3O3 — CID 134399015

IUPACtert-butyl 2-chloro-6-[3-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC1(COc2ccn(-c3ccc(C(=O)OC(C)(C)C)c(Cl)n3)n2)CC(F)C1
InChIInChI=1S/C19H23ClFN3O3/c1-18(2,3)27-17(25)13-5-6-14(22-16(13)20)24-8-7-15(23-24)26-11-19(4)9-12(21)10-19/h5-8,12H,9-11H2,1-4H3
InChIKeyUZCPSYUCTXCMNA-UHFFFAOYSA-N
MW395.86 g/mol
LogP4.39
Rot. Bonds5

About tert-butyl 2-chloro-6-[3-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate

tert-butyl 2-chloro-6-[3-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 134399015) has the molecular formula C19H23ClFN3O3 and a molecular weight of 395.86 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[3-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-[3-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate
PubChem CID134399015
Molecular FormulaC19H23ClFN3O3
Molecular Weight395.86 g/mol
Exact Mass395.14
IUPAC Nametert-butyl 2-chloro-6-[3-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC1(COc2ccn(-c3ccc(C(=O)OC(C)(C)C)c(Cl)n3)n2)CC(F)C1
InChIInChI=1S/C19H23ClFN3O3/c1-18(2,3)27-17(25)13-5-6-14(22-16(13)20)24-8-7-15(23-24)26-11-19(4)9-12(21)10-19/h5-8,12H,9-11H2,1-4H3
InChIKeyUZCPSYUCTXCMNA-UHFFFAOYSA-N
XLogP4.39
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 54.39
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

Methyl 2-(5-((4-chlorobenzyl)oxy)-1H-pyrazol-1-yl)isonicotinate
CID 90205235
2-chloro-6-(3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl)nicotinic acid
CID 134587323
6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 134393669
tert-butyl 2-chloro-6-(3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl)nicotinate
CID 134587338
2-Chloro-6-[3-(2-dispiro[2.0.2.1]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
CID 134587403
Tert-butyl 2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylate
CID 139389738
2-Chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
CID 163643959
Methyl 2-chloro-5-fluoro-6-pyrazol-1-ylpyridine-3-carboxylate
CID 89537618
Methyl 2-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate
CID 90204985
Methyl 2-[5-[(3-chloro-4-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate
CID 90205341
Methyl 2-[5-[(4-chloro-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate
CID 90205857
2-[5-[(3-Fluoro-3-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 130252192

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-[3-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-chloro-6-[3-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate (CID 134399015) is tert-butyl 2-chloro-6-[3-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-6-[3-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-6-[3-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate is CC1(COc2ccn(-c3ccc(C(=O)OC(C)(C)C)c(Cl)n3)n2)CC(F)C1.
What is the InChIKey of tert-butyl 2-chloro-6-[3-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The InChIKey is UZCPSYUCTXCMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O3/c1-18(2,3)27-17(25)13-5-6-14(22-16(13)20)24-8-7-15(23-24)26-11-19(4)9-12(21)10-19/h5-8,12H,9-11H2,1-4H3.
What are the key properties of tert-butyl 2-chloro-6-[3-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
tert-butyl 2-chloro-6-[3-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 395.86 g/mol, XLogP of 4.39, 5 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-[(3-fluoro-1-methylcyclobutyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134399015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).