1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone

C23H25ClN2O3 — CID 157389484

IUPAC1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone
SMILESO=C(CC12CC(n3cc(C4CCC4)cn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H25ClN2O3/c24-16-4-5-20-17(6-16)18(27)7-21(29-20)19(28)8-22-11-23(12-22,13-22)26-10-15(9-25-26)14-2-1-3-14/h4-6,9-10,14,18,21,27H,1-3,7-8,11-13H2/t18-,21-,22?,23?/m1/s1
InChIKeyBLVGTWXVTUTYRZ-UGAAUXFBSA-N
MW412.92 g/mol
LogP4.53
Rot. Bonds5

About 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone

1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone (PubChem CID 157389484) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone
PubChem CID157389484
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone
SMILESO=C(CC12CC(n3cc(C4CCC4)cn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H25ClN2O3/c24-16-4-5-20-17(6-16)18(27)7-21(29-20)19(28)8-22-11-23(12-22,13-22)26-10-15(9-25-26)14-2-1-3-14/h4-6,9-10,14,18,21,27H,1-3,7-8,11-13H2/t18-,21-,22?,23?/m1/s1
InChIKeyBLVGTWXVTUTYRZ-UGAAUXFBSA-N
XLogP4.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone with MolForge

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Related Compounds

1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[4-(4-chlorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]ethanone
CID 162258906
N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-1-phenylpyrazole-4-carboxamide
CID 163560427
(2S,4R)-6-chloro-4-hydroxy-N-[3-(4-methylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155261947
1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanone
CID 158357253
2-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]ethanone
CID 159172548
(2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279476
3-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-2-one
CID 159432461
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclopentyl]oxypyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279325
N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide
CID 163498601
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279711
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[(2R)-1-(trifluoromethoxy)propan-2-yl]oxypyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279480
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 170549290

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone?
The IUPAC name of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone (CID 157389484) is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone.
What is the SMILES notation for 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone?
The canonical SMILES for 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone is O=C(CC12CC(n3cc(C4CCC4)cn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone?
The InChIKey is BLVGTWXVTUTYRZ-UGAAUXFBSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c24-16-4-5-20-17(6-16)18(27)7-21(29-20)19(28)8-22-11-23(12-22,13-22)26-10-15(9-25-26)14-2-1-3-14/h4-6,9-10,14,18,21,27H,1-3,7-8,11-13H2/t18-,21-,22?,23?/m1/s1.
What are the key properties of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone?
1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone has a molecular weight of 412.92 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-(4-cyclobutylpyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]ethanone is sourced from PubChem (CID 157389484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).