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

C19H23N3O3 — CID 146101470

IUPAC[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone
SMILESCOc1cccc(C2CN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)C2)c1
InChIInChI=1S/C19H23N3O3/c1-11-7-16-17(12(2)25-11)20-21-18(16)19(23)22-9-14(10-22)13-5-4-6-15(8-13)24-3/h4-6,8,11-12,14H,7,9-10H2,1-3H3,(H,20,21)/t11-,12+/m0/s1
InChIKeyGLSXYFIGBTUAHL-NWDGAFQWSA-N
MW341.41 g/mol
LogP2.68
Rot. Bonds3

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

[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone (PubChem CID 146101470) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone
PubChem CID146101470
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone
SMILESCOc1cccc(C2CN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)C2)c1
InChIInChI=1S/C19H23N3O3/c1-11-7-16-17(12(2)25-11)20-21-18(16)19(23)22-9-14(10-22)13-5-4-6-15(8-13)24-3/h4-6,8,11-12,14H,7,9-10H2,1-3H3,(H,20,21)/t11-,12+/m0/s1
InChIKeyGLSXYFIGBTUAHL-NWDGAFQWSA-N
XLogP2.68
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 146102968
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 146115195
[(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
(3-cycloheptylazetidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 167952286
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone
CID 146111465
[(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
[(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
(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
(4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146102981
(5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115459
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone
CID 146103051

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone?
The IUPAC name of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone (CID 146101470) is [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone.
What is the SMILES notation for [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone?
The canonical SMILES for [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone is COc1cccc(C2CN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)C2)c1.
What is the InChIKey of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone?
The InChIKey is GLSXYFIGBTUAHL-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-11-7-16-17(12(2)25-11)20-21-18(16)19(23)22-9-14(10-22)13-5-4-6-15(8-13)24-3/h4-6,8,11-12,14H,7,9-10H2,1-3H3,(H,20,21)/t11-,12+/m0/s1.
What are the key properties of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone?
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone has a molecular weight of 341.41 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone is sourced from PubChem (CID 146101470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).