[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone

C16H22F3N3O4 — CID 146076405

IUPAC[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
SMILESCOCCn1nc2c(c1C(=O)N1CC(O)(C(F)(F)F)C1)C[C@H](C)O[C@@H]2C
InChIInChI=1S/C16H22F3N3O4/c1-9-6-11-12(10(2)26-9)20-22(4-5-25-3)13(11)14(23)21-7-15(24,8-21)16(17,18)19/h9-10,24H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyRCSWXORRZOKRJD-VHSXEESVSA-N
MW377.36 g/mol
LogP1.30
Rot. Bonds4

About [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone

[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone (PubChem CID 146076405) has the molecular formula C16H22F3N3O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
PubChem CID146076405
Molecular FormulaC16H22F3N3O4
Molecular Weight377.36 g/mol
Exact Mass377.16
IUPAC Name[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
SMILESCOCCn1nc2c(c1C(=O)N1CC(O)(C(F)(F)F)C1)C[C@H](C)O[C@@H]2C
InChIInChI=1S/C16H22F3N3O4/c1-9-6-11-12(10(2)26-9)20-22(4-5-25-3)13(11)14(23)21-7-15(24,8-21)16(17,18)19/h9-10,24H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyRCSWXORRZOKRJD-VHSXEESVSA-N
XLogP1.30
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone?
The IUPAC name of [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone (CID 146076405) is [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone.
What is the SMILES notation for [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone?
The canonical SMILES for [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone is COCCn1nc2c(c1C(=O)N1CC(O)(C(F)(F)F)C1)C[C@H](C)O[C@@H]2C.
What is the InChIKey of [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone?
The InChIKey is RCSWXORRZOKRJD-VHSXEESVSA-N. The full InChI is InChI=1S/C16H22F3N3O4/c1-9-6-11-12(10(2)26-9)20-22(4-5-25-3)13(11)14(23)21-7-15(24,8-21)16(17,18)19/h9-10,24H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone?
[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone has a molecular weight of 377.36 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-[(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone is sourced from PubChem (CID 146076405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).