tert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate

C23H31N3O2S — CID 170396074

IUPACtert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCCc1nc(-n2ccc(S[C@H]3C[C@H]4CC[C@]3(C)C4)n2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H31N3O2S/c1-6-17-16(21(27)28-22(2,3)4)7-8-19(24-17)26-12-10-20(25-26)29-18-13-15-9-11-23(18,5)14-15/h7-8,10,12,15,18H,6,9,11,13-14H2,1-5H3/t15-,18+,23-/m1/s1
InChIKeyYPFWUHOGSMLVSE-KFCXZAFISA-N
MW413.59 g/mol
LogP5.46
Rot. Bonds5

About tert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate

tert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 170396074) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is tert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate
PubChem CID170396074
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Nametert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCCc1nc(-n2ccc(S[C@H]3C[C@H]4CC[C@]3(C)C4)n2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H31N3O2S/c1-6-17-16(21(27)28-22(2,3)4)7-8-19(24-17)26-12-10-20(25-26)29-18-13-15-9-11-23(18,5)14-15/h7-8,10,12,15,18H,6,9,11,13-14H2,1-5H3/t15-,18+,23-/m1/s1
InChIKeyYPFWUHOGSMLVSE-KFCXZAFISA-N
XLogP5.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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 6-chloro-2-ethylpyridine-3-carboxylate
CID 166815331
tert-butyl 2-methyl-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate
CID 170395822
tert-butyl 2-chloro-6-[3-[(2-methylpropan-2-yl)oxymethyl]pyrazol-1-yl]pyridine-3-carboxylate
CID 134393579
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
tert-butyl 6-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 153351097
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
6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 158102779
6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2-[(4R)-2,2,4-trimethylcyclopentyl]pyridine-3-carboxamide
CID 134599506
tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428725

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate (CID 170396074) is tert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate is CCc1nc(-n2ccc(S[C@H]3C[C@H]4CC[C@]3(C)C4)n2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate?
The InChIKey is YPFWUHOGSMLVSE-KFCXZAFISA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-6-17-16(21(27)28-22(2,3)4)7-8-19(24-17)26-12-10-20(25-26)29-18-13-15-9-11-23(18,5)14-15/h7-8,10,12,15,18H,6,9,11,13-14H2,1-5H3/t15-,18+,23-/m1/s1.
What are the key properties of tert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate?
tert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 413.59 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-6-[3-[[(1R,2S,4S)-1-methyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 170396074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).