[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone

C18H20FN3O3 — CID 146111203

IUPAC[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone
SMILESC[C@@H]1Cc2c(C(=O)N3CC(O)(c4ccccc4F)C3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C18H20FN3O3/c1-10-7-12-15(11(2)25-10)20-21-16(12)17(23)22-8-18(24,9-22)13-5-3-4-6-14(13)19/h3-6,10-11,24H,7-9H2,1-2H3,(H,20,21)/t10-,11+/m1/s1
InChIKeyIQISEUAQGCUIMN-MNOVXSKESA-N
MW345.37 g/mol
LogP1.91
Rot. Bonds2

About [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone

[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone (PubChem CID 146111203) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone.

Molecular Properties

Compound Name[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone
PubChem CID146111203
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone
SMILESC[C@@H]1Cc2c(C(=O)N3CC(O)(c4ccccc4F)C3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C18H20FN3O3/c1-10-7-12-15(11(2)25-10)20-21-16(12)17(23)22-8-18(24,9-22)13-5-3-4-6-14(13)19/h3-6,10-11,24H,7-9H2,1-2H3,(H,20,21)/t10-,11+/m1/s1
InChIKeyIQISEUAQGCUIMN-MNOVXSKESA-N
XLogP1.91
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone with MolForge

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Related Compounds

[(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
(4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146102981
(2,2-difluoromorpholin-4-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146111263
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
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 146115592
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 146111396
(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
[(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]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone
CID 146115520
[3-(cyclopropylmethyl)azetidin-1-yl]-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146111377
(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]-[3-(trifluoromethoxy)azetidin-1-yl]methanone
CID 146111465

Frequently Asked Questions

What is the IUPAC name of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone?
The IUPAC name of [(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) is [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone.
What is the SMILES notation for [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone?
The canonical SMILES for [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone is C[C@@H]1Cc2c(C(=O)N3CC(O)(c4ccccc4F)C3)n[nH]c2[C@H](C)O1.
What is the InChIKey of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone?
The InChIKey is IQISEUAQGCUIMN-MNOVXSKESA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-10-7-12-15(11(2)25-10)20-21-16(12)17(23)22-8-18(24,9-22)13-5-3-4-6-14(13)19/h3-6,10-11,24H,7-9H2,1-2H3,(H,20,21)/t10-,11+/m1/s1.
What are the key properties of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone?
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone has a molecular weight of 345.37 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone is sourced from PubChem (CID 146111203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).