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

C21H27F3N4O5 — CID 171694221

IUPAC2-[7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCC2OCCc3cn(CC(=O)N(C)C)nc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O3.C2HF3O2/c1-22(2)18(24)13-23-12-15-8-9-26-17(19(15)21-23)11-20-10-14-4-6-16(25-3)7-5-14;3-2(4,5)1(6)7/h4-7,12,17,20H,8-11,13H2,1-3H3;(H,6,7)
InChIKeyHCWDJFKQPTWBFO-UHFFFAOYSA-N
MW472.46 g/mol
LogP2.02
Rot. Bonds7

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

2-[7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 171694221) has the molecular formula C21H27F3N4O5 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-[7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID171694221
Molecular FormulaC21H27F3N4O5
Molecular Weight472.46 g/mol
Exact Mass472.19
IUPAC Name2-[7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCC2OCCc3cn(CC(=O)N(C)C)nc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O3.C2HF3O2/c1-22(2)18(24)13-23-12-15-8-9-26-17(19(15)21-23)11-20-10-14-4-6-16(25-3)7-5-14;3-2(4,5)1(6)7/h4-7,12,17,20H,8-11,13H2,1-3H3;(H,6,7)
InChIKeyHCWDJFKQPTWBFO-UHFFFAOYSA-N
XLogP2.02
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 171694221) is 2-[7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is COc1ccc(CNCC2OCCc3cn(CC(=O)N(C)C)nc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HCWDJFKQPTWBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3.C2HF3O2/c1-22(2)18(24)13-23-12-15-8-9-26-17(19(15)21-23)11-20-10-14-4-6-16(25-3)7-5-14;3-2(4,5)1(6)7/h4-7,12,17,20H,8-11,13H2,1-3H3;(H,6,7).
What are the key properties of 2-[7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 472.46 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[(4-methoxyphenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).