(4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone

C21H25N3O2 — CID 146102981

IUPAC(4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
SMILESC[C@@H]1Cc2c(C(=O)N3CCC(=Cc4ccccc4)CC3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C21H25N3O2/c1-14-12-18-19(15(2)26-14)22-23-20(18)21(25)24-10-8-17(9-11-24)13-16-6-4-3-5-7-16/h3-7,13-15H,8-12H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyZEVNXSDPJYEROR-CABCVRRESA-N
MW351.45 g/mol
LogP3.75
Rot. Bonds2

About (4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone

(4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone (PubChem CID 146102981) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
PubChem CID146102981
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
SMILESC[C@@H]1Cc2c(C(=O)N3CCC(=Cc4ccccc4)CC3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C21H25N3O2/c1-14-12-18-19(15(2)26-14)22-23-20(18)21(25)24-10-8-17(9-11-24)13-16-6-4-3-5-7-16/h3-7,13-15H,8-12H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyZEVNXSDPJYEROR-CABCVRRESA-N
XLogP3.75
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methanone
CID 146115320
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 146115592
(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146115488
7-azaspiro[3.5]nonan-7-yl-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146103176
(4-cyclopentylpiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146102963
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(4-pyridin-3-ylpiperidin-1-yl)methanone
CID 146115378
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 154802091
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 146115384
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(9-hydroxy-3-azaspiro[5.5]undecan-3-yl)methanone
CID 167798377
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 146102568
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 146105033
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone
CID 146111203

Frequently Asked Questions

What is the IUPAC name of (4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone?
The IUPAC name of (4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone (CID 146102981) is (4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone.
What is the SMILES notation for (4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone?
The canonical SMILES for (4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone is C[C@@H]1Cc2c(C(=O)N3CCC(=Cc4ccccc4)CC3)n[nH]c2[C@H](C)O1.
What is the InChIKey of (4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone?
The InChIKey is ZEVNXSDPJYEROR-CABCVRRESA-N. The full InChI is InChI=1S/C21H25N3O2/c1-14-12-18-19(15(2)26-14)22-23-20(18)21(25)24-10-8-17(9-11-24)13-16-6-4-3-5-7-16/h3-7,13-15H,8-12H2,1-2H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone?
(4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone has a molecular weight of 351.45 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 146102981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).