[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone

C18H22F3N5O2 — CID 146100314

IUPAC[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESCCn1nc2c(c1C(=O)N1CCc3[nH]nc(C(F)(F)F)c3C1)C[C@H](C)O[C@@H]2C
InChIInChI=1S/C18H22F3N5O2/c1-4-26-15(11-7-9(2)28-10(3)14(11)24-26)17(27)25-6-5-13-12(8-25)16(23-22-13)18(19,20)21/h9-10H,4-8H2,1-3H3,(H,22,23)/t9-,10+/m0/s1
InChIKeyDLEBWJYXXRNTET-VHSXEESVSA-N
MW397.40 g/mol
LogP2.87
Rot. Bonds2

About [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone

[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 146100314) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
PubChem CID146100314
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Name[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESCCn1nc2c(c1C(=O)N1CCc3[nH]nc(C(F)(F)F)c3C1)C[C@H](C)O[C@@H]2C
InChIInChI=1S/C18H22F3N5O2/c1-4-26-15(11-7-9(2)28-10(3)14(11)24-26)17(27)25-6-5-13-12(8-25)16(23-22-13)18(19,20)21/h9-10H,4-8H2,1-3H3,(H,22,23)/t9-,10+/m0/s1
InChIKeyDLEBWJYXXRNTET-VHSXEESVSA-N
XLogP2.87
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The IUPAC name of [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone (CID 146100314) is [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone.
What is the SMILES notation for [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The canonical SMILES for [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone is CCn1nc2c(c1C(=O)N1CCc3[nH]nc(C(F)(F)F)c3C1)C[C@H](C)O[C@@H]2C.
What is the InChIKey of [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The InChIKey is DLEBWJYXXRNTET-VHSXEESVSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-4-26-15(11-7-9(2)28-10(3)14(11)24-26)17(27)25-6-5-13-12(8-25)16(23-22-13)18(19,20)21/h9-10H,4-8H2,1-3H3,(H,22,23)/t9-,10+/m0/s1.
What are the key properties of [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 397.40 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 146100314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).