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

C13H20F3N3O3 — CID 118742978

IUPACN-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)NCC1OCCc2cn(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19N3O.C2HF3O2/c1-8(2)12-6-10-11-9(4-5-15-10)7-14(3)13-11;3-2(4,5)1(6)7/h7-8,10,12H,4-6H2,1-3H3;(H,6,7)
InChIKeyNTJHMVKWJHYUPL-UHFFFAOYSA-N
MW323.32 g/mol
LogP1.67
Rot. Bonds3

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

N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 118742978) has the molecular formula C13H20F3N3O3 and a molecular weight of 323.32 g/mol. Its IUPAC name is N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
PubChem CID118742978
Molecular FormulaC13H20F3N3O3
Molecular Weight323.32 g/mol
Exact Mass323.15
IUPAC NameN-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)NCC1OCCc2cn(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19N3O.C2HF3O2/c1-8(2)12-6-10-11-9(4-5-15-10)7-14(3)13-11;3-2(4,5)1(6)7/h7-8,10,12H,4-6H2,1-3H3;(H,6,7)
InChIKeyNTJHMVKWJHYUPL-UHFFFAOYSA-N
XLogP1.67
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]propan-2-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]propan-2-amine;2,2,2-trifluoroacetic acid (CID 118742978) is N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]propan-2-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]propan-2-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]propan-2-amine;2,2,2-trifluoroacetic acid is CC(C)NCC1OCCc2cn(C)nc21.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]propan-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NTJHMVKWJHYUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O.C2HF3O2/c1-8(2)12-6-10-11-9(4-5-15-10)7-14(3)13-11;3-2(4,5)1(6)7/h7-8,10,12H,4-6H2,1-3H3;(H,6,7).
What are the key properties of N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
N-[(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 323.32 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]propan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).