methyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

C18H14F3N3O4 — CID 125124276

IUPACmethyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(F)(F)F)Oc3ccccc32)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C18H14F3N3O4/c1-27-17(26)11-8-24(7-10-15(11)22-23-16(10)25)12-6-14(18(19,20)21)28-13-5-3-2-4-9(12)13/h2-5,7-8,12,14H,6H2,1H3,(H,23,25)/t12-,14+/m1/s1
InChIKeyZJBIPBGXBCBAMV-OCCSQVGLSA-N
MW393.32 g/mol
LogP2.77
Rot. Bonds2

About methyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

methyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 125124276) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is methyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID125124276
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC Namemethyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(F)(F)F)Oc3ccccc32)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C18H14F3N3O4/c1-27-17(26)11-8-24(7-10-15(11)22-23-16(10)25)12-6-14(18(19,20)21)28-13-5-3-2-4-9(12)13/h2-5,7-8,12,14H,6H2,1H3,(H,23,25)/t12-,14+/m1/s1
InChIKeyZJBIPBGXBCBAMV-OCCSQVGLSA-N
XLogP2.77
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (CID 125124276) is methyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn([C@@H]2C[C@@H](C(F)(F)F)Oc3ccccc32)cc2c(=O)[nH]nc1-2.
What is the InChIKey of methyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is ZJBIPBGXBCBAMV-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H14F3N3O4/c1-27-17(26)11-8-24(7-10-15(11)22-23-16(10)25)12-6-14(18(19,20)21)28-13-5-3-2-4-9(12)13/h2-5,7-8,12,14H,6H2,1H3,(H,23,25)/t12-,14+/m1/s1.
What are the key properties of methyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 393.32 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-5-[(2S,4R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 125124276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).