ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate

C19H26ClN3O3S — CID 139574171

IUPACethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2ccc(OCCC3(S(C)(C)C)CC3)n2)nc1Cl
InChIInChI=1S/C19H26ClN3O3S/c1-5-25-18(24)14-6-7-15(21-17(14)20)23-12-8-16(22-23)26-13-11-19(9-10-19)27(2,3)4/h6-8,12H,5,9-11,13H2,1-4H3
InChIKeyNNCUZYAOWFMZJE-UHFFFAOYSA-N
MW411.96 g/mol
LogP4.09
Rot. Bonds8

About ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate

ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 139574171) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate
PubChem CID139574171
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC Nameethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2ccc(OCCC3(S(C)(C)C)CC3)n2)nc1Cl
InChIInChI=1S/C19H26ClN3O3S/c1-5-25-18(24)14-6-7-15(21-17(14)20)23-12-8-16(22-23)26-13-11-19(9-10-19)27(2,3)4/h6-8,12H,5,9-11,13H2,1-4H3
InChIKeyNNCUZYAOWFMZJE-UHFFFAOYSA-N
XLogP4.09
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 54.09
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

ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate
CID 153351086
5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate
CID 159764695
butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 175804253
ethyl 2-chloro-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate;5-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]-1H-pyrazole
CID 161242773
tert-butyl 6-[3-[[(1S,4S)-1-amino-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 170396310
2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-N-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyridine-3-carboxamide;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;5-methyl-1H-pyrazole-4-sulfonamide
CID 157397880
2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
CID 139389139
2-chloro-3-(sulfinocarbamoyl)-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine
CID 139399973
tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate
CID 134393632
2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-N-(2-methylphenyl)sulfonylpyridine-3-carboxamide
CID 134393481
2-chloro-N-(4-cyano-2-methylphenyl)sulfonyl-6-[3-[(1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxamide
CID 134393490
2-chloro-N-(2-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide
CID 134398827

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate (CID 139574171) is ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(-n2ccc(OCCC3(S(C)(C)C)CC3)n2)nc1Cl.
What is the InChIKey of ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The InChIKey is NNCUZYAOWFMZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-5-25-18(24)14-6-7-15(21-17(14)20)23-12-8-16(22-23)26-13-11-19(9-10-19)27(2,3)4/h6-8,12H,5,9-11,13H2,1-4H3.
What are the key properties of ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate?
ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 411.96 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 139574171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).