tert-butyl 2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate

C17H17ClF3N3O3 — CID 134398705

IUPACtert-butyl 2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(O[C@H]3C[C@H]3C(F)(F)F)n2)nc1Cl
InChIInChI=1S/C17H17ClF3N3O3/c1-16(2,3)27-15(25)9-4-5-12(22-14(9)18)24-7-6-13(23-24)26-11-8-10(11)17(19,20)21/h4-7,10-11H,8H2,1-3H3/t10-,11+/m1/s1
InChIKeyNIRVWLSMFHYNRE-MNOVXSKESA-N
MW403.79 g/mol
LogP4.21
Rot. Bonds4

About tert-butyl 2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate

tert-butyl 2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 134398705) has the molecular formula C17H17ClF3N3O3 and a molecular weight of 403.79 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate
PubChem CID134398705
Molecular FormulaC17H17ClF3N3O3
Molecular Weight403.79 g/mol
Exact Mass403.09
IUPAC Nametert-butyl 2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(O[C@H]3C[C@H]3C(F)(F)F)n2)nc1Cl
InChIInChI=1S/C17H17ClF3N3O3/c1-16(2,3)27-15(25)9-4-5-12(22-14(9)18)24-7-6-13(23-24)26-11-8-10(11)17(19,20)21/h4-7,10-11H,8H2,1-3H3/t10-,11+/m1/s1
InChIKeyNIRVWLSMFHYNRE-MNOVXSKESA-N
XLogP4.21
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 54.21
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

2-chloro-6-(3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl)nicotinic acid
CID 134587323
(5S)-3,3,5-trimethyl-12-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-7-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one
CID 134393450
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
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
1-[2-Methyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridin-3-yl]ethanone
CID 134393453
2-Methyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
CID 134393454
2-Chloro-6-(3-(2-(1-(trifluoromethyl)cyclopropyl)ethoxy)-1H-pyrazol-1-yl)nicotinic acid
CID 134393465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate (CID 134398705) is tert-butyl 2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(-n2ccc(O[C@H]3C[C@H]3C(F)(F)F)n2)nc1Cl.
What is the InChIKey of tert-butyl 2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate?
The InChIKey is NIRVWLSMFHYNRE-MNOVXSKESA-N. The full InChI is InChI=1S/C17H17ClF3N3O3/c1-16(2,3)27-15(25)9-4-5-12(22-14(9)18)24-7-6-13(23-24)26-11-8-10(11)17(19,20)21/h4-7,10-11H,8H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl 2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate?
tert-butyl 2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 403.79 g/mol, XLogP of 4.21, 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-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134398705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).