(2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one

C22H27N3O3 — CID 95855971

IUPAC(2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one
SMILESCC(C)(C)c1cc(C(=O)N2CCC[C@@H]([C@@H]3CC(=O)c4ccccc4O3)C2)n[nH]1
InChIInChI=1S/C22H27N3O3/c1-22(2,3)20-11-16(23-24-20)21(27)25-10-6-7-14(13-25)19-12-17(26)15-8-4-5-9-18(15)28-19/h4-5,8-9,11,14,19H,6-7,10,12-13H2,1-3H3,(H,23,24)/t14-,19+/m1/s1
InChIKeyXESZOUXLLGEZCW-KUHUBIRLSA-N
MW381.48 g/mol
LogP3.59
Rot. Bonds2

About (2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one

(2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one (PubChem CID 95855971) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one
PubChem CID95855971
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one
SMILESCC(C)(C)c1cc(C(=O)N2CCC[C@@H]([C@@H]3CC(=O)c4ccccc4O3)C2)n[nH]1
InChIInChI=1S/C22H27N3O3/c1-22(2,3)20-11-16(23-24-20)21(27)25-10-6-7-14(13-25)19-12-17(26)15-8-4-5-9-18(15)28-19/h4-5,8-9,11,14,19H,6-7,10,12-13H2,1-3H3,(H,23,24)/t14-,19+/m1/s1
InChIKeyXESZOUXLLGEZCW-KUHUBIRLSA-N
XLogP3.59
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

2-[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one
CID 110236924
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856017
2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one
CID 110236920
6-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-2-one
CID 125005483
(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110848778
[(3S)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-(4-fluorophenyl)methanone
CID 16671792
(3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one
CID 90360040
2-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-2,3-dihydrochromen-4-one
CID 110214930
(5-tert-butyl-1H-pyrazol-3-yl)-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95312993
(5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 166216883
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 119580078
(5-tert-butyl-1H-pyrazol-3-yl)-[(3R)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 124946318

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one (CID 95855971) is (2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one is CC(C)(C)c1cc(C(=O)N2CCC[C@@H]([C@@H]3CC(=O)c4ccccc4O3)C2)n[nH]1.
What is the InChIKey of (2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one?
The InChIKey is XESZOUXLLGEZCW-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-22(2,3)20-11-16(23-24-20)21(27)25-10-6-7-14(13-25)19-12-17(26)15-8-4-5-9-18(15)28-19/h4-5,8-9,11,14,19H,6-7,10,12-13H2,1-3H3,(H,23,24)/t14-,19+/m1/s1.
What are the key properties of (2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one?
(2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one has a molecular weight of 381.48 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 95855971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).