7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid

C19H22F3N3O4 — CID 118744324

IUPAC7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Cn2cc3c(n2)C(COCC2CC2)OCC3)nc1
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-2-7-18-15(3-1)10-20-9-14-6-8-22-16(17(14)19-20)12-21-11-13-4-5-13;3-2(4,5)1(6)7/h1-3,7,9,13,16H,4-6,8,10-12H2;(H,6,7)
InChIKeyIZLODWJPAJUGRT-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.00
Rot. Bonds6

About 7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid

7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid (PubChem CID 118744324) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is 7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid
PubChem CID118744324
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Cn2cc3c(n2)C(COCC2CC2)OCC3)nc1
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-2-7-18-15(3-1)10-20-9-14-6-8-22-16(17(14)19-20)12-21-11-13-4-5-13;3-2(4,5)1(6)7/h1-3,7,9,13,16H,4-6,8,10-12H2;(H,6,7)
InChIKeyIZLODWJPAJUGRT-UHFFFAOYSA-N
XLogP3.00
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid (CID 118744324) is 7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(Cn2cc3c(n2)C(COCC2CC2)OCC3)nc1.
What is the InChIKey of 7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid?
The InChIKey is IZLODWJPAJUGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.C2HF3O2/c1-2-7-18-15(3-1)10-20-9-14-6-8-22-16(17(14)19-20)12-21-11-13-4-5-13;3-2(4,5)1(6)7/h1-3,7,9,13,16H,4-6,8,10-12H2;(H,6,7).
What are the key properties of 7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid?
7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 413.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).