[(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol

C19H25N3O3S — CID 154568347

IUPAC[(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1cc(-n2cccn2)ccc1C
InChIInChI=1S/C19H25N3O3S/c1-3-19(13-23)12-16-7-8-18(19)22(16)26(24,25)17-11-15(6-5-14(17)2)21-10-4-9-20-21/h4-6,9-11,16,18,23H,3,7-8,12-13H2,1-2H3/t16-,18+,19-/m0/s1
InChIKeyARMHWTAJLMUXJZ-UHOSZYNNSA-N
MW375.49 g/mol
LogP2.49
Rot. Bonds5

About [(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol

[(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol (PubChem CID 154568347) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is [(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
PubChem CID154568347
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name[(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1cc(-n2cccn2)ccc1C
InChIInChI=1S/C19H25N3O3S/c1-3-19(13-23)12-16-7-8-18(19)22(16)26(24,25)17-11-15(6-5-14(17)2)21-10-4-9-20-21/h4-6,9-11,16,18,23H,3,7-8,12-13H2,1-2H3/t16-,18+,19-/m0/s1
InChIKeyARMHWTAJLMUXJZ-UHOSZYNNSA-N
XLogP2.49
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The IUPAC name of [(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol (CID 154568347) is [(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol.
What is the SMILES notation for [(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The canonical SMILES for [(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol is CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1cc(-n2cccn2)ccc1C.
What is the InChIKey of [(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The InChIKey is ARMHWTAJLMUXJZ-UHOSZYNNSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-3-19(13-23)12-16-7-8-18(19)22(16)26(24,25)17-11-15(6-5-14(17)2)21-10-4-9-20-21/h4-6,9-11,16,18,23H,3,7-8,12-13H2,1-2H3/t16-,18+,19-/m0/s1.
What are the key properties of [(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
[(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol has a molecular weight of 375.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-ethyl-7-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol is sourced from PubChem (CID 154568347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).