7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C19H23F6N5O5 — CID 118746835

IUPAC7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CN(c2ccncn2)Cc2cnn(CC)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O.2C2HF3O2/c1-3-20-15-12(7-18-20)8-19(9-13(15)10-21-4-2)14-5-6-16-11-17-14;2*3-2(4,5)1(6)7/h5-7,11,13H,3-4,8-10H2,1-2H3;2*(H,6,7)
InChIKeyYEKMHOXBVLIRAR-UHFFFAOYSA-N
MW515.41 g/mol
LogP3.10
Rot. Bonds5

About 7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746835) has the molecular formula C19H23F6N5O5 and a molecular weight of 515.41 g/mol. Its IUPAC name is 7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746835
Molecular FormulaC19H23F6N5O5
Molecular Weight515.41 g/mol
Exact Mass515.16
IUPAC Name7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CN(c2ccncn2)Cc2cnn(CC)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O.2C2HF3O2/c1-3-20-15-12(7-18-20)8-19(9-13(15)10-21-4-2)14-5-6-16-11-17-14;2*3-2(4,5)1(6)7/h5-7,11,13H,3-4,8-10H2,1-2H3;2*(H,6,7)
InChIKeyYEKMHOXBVLIRAR-UHFFFAOYSA-N
XLogP3.10
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 118746835) is 7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CCOCC1CN(c2ccncn2)Cc2cnn(CC)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YEKMHOXBVLIRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O.2C2HF3O2/c1-3-20-15-12(7-18-20)8-19(9-13(15)10-21-4-2)14-5-6-16-11-17-14;2*3-2(4,5)1(6)7/h5-7,11,13H,3-4,8-10H2,1-2H3;2*(H,6,7).
What are the key properties of 7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 515.41 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).