N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid

C15H22F3N3O4 — CID 118742970

IUPACN-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc2c(n1)C(CNC1CCOCC1)OCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O2.C2HF3O2/c1-16-9-10-2-7-18-12(13(10)15-16)8-14-11-3-5-17-6-4-11;3-2(4,5)1(6)7/h9,11-12,14H,2-8H2,1H3;(H,6,7)
InChIKeyBSSFHDXBUZBBON-UHFFFAOYSA-N
MW365.35 g/mol
LogP1.44
Rot. Bonds3

About N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid

N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 118742970) has the molecular formula C15H22F3N3O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid
PubChem CID118742970
Molecular FormulaC15H22F3N3O4
Molecular Weight365.35 g/mol
Exact Mass365.16
IUPAC NameN-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc2c(n1)C(CNC1CCOCC1)OCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O2.C2HF3O2/c1-16-9-10-2-7-18-12(13(10)15-16)8-14-11-3-5-17-6-4-11;3-2(4,5)1(6)7/h9,11-12,14H,2-8H2,1H3;(H,6,7)
InChIKeyBSSFHDXBUZBBON-UHFFFAOYSA-N
XLogP1.44
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid (CID 118742970) is N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid is Cn1cc2c(n1)C(CNC1CCOCC1)OCC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BSSFHDXBUZBBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.C2HF3O2/c1-16-9-10-2-7-18-12(13(10)15-16)8-14-11-3-5-17-6-4-11;3-2(4,5)1(6)7/h9,11-12,14H,2-8H2,1H3;(H,6,7).
What are the key properties of N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 365.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxan-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).