butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate

C19H22ClN3O3 — CID 175804253

IUPACbutyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(-n2ccc(OCC34CC(C3)C4)n2)nc1Cl
InChIInChI=1S/C19H22ClN3O3/c1-2-3-8-25-18(24)14-4-5-15(21-17(14)20)23-7-6-16(22-23)26-12-19-9-13(10-19)11-19/h4-7,13H,2-3,8-12H2,1H3
InChIKeyXMYANCCEMIRWNW-UHFFFAOYSA-N
MW375.86 g/mol
LogP4.06
Rot. Bonds8

About butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate

butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate (PubChem CID 175804253) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate
PubChem CID175804253
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Namebutyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(-n2ccc(OCC34CC(C3)C4)n2)nc1Cl
InChIInChI=1S/C19H22ClN3O3/c1-2-3-8-25-18(24)14-4-5-15(21-17(14)20)23-7-6-16(22-23)26-12-19-9-13(10-19)11-19/h4-7,13H,2-3,8-12H2,1H3
InChIKeyXMYANCCEMIRWNW-UHFFFAOYSA-N
XLogP4.06
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-chloro-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate
CID 153351086
ethyl 2-chloro-6-[3-[2-[1-(trimethyl-λ4-sulfanyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate
CID 139574171
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 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate
CID 134393632
6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
CID 170396215
butyl 2-chloropyridine-3-carboxylate
CID 11310412
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
(6-amino-2-pyridinyl)sulfonyl 2-chloro-6-[3-(2-methylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate;(6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate
CID 162054412
2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 6423324
2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide
CID 134398559
2-chloro-N-(2-hydroxyphenyl)sulfonyl-6-[3-[(1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[(1-methylcyclopropyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;2-hydroxybenzenesulfonamide
CID 159366215

Frequently Asked Questions

What is the IUPAC name of butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
The IUPAC name of butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate (CID 175804253) is butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate.
What is the SMILES notation for butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
The canonical SMILES for butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate is CCCCOC(=O)c1ccc(-n2ccc(OCC34CC(C3)C4)n2)nc1Cl.
What is the InChIKey of butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
The InChIKey is XMYANCCEMIRWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-2-3-8-25-18(24)14-4-5-15(21-17(14)20)23-7-6-16(22-23)26-12-19-9-13(10-19)11-19/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate has a molecular weight of 375.86 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-[3-(1-bicyclo[1.1.1]pentanylmethoxy)pyrazol-1-yl]-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 175804253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).