N-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid

C18H22F3N3O4 — CID 155823610

IUPACN-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNCC2OCCc3cn(C)nc32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2.C2HF3O2/c1-19-11-13-6-7-21-15(16(13)18-19)10-17-9-12-4-3-5-14(8-12)20-2;3-2(4,5)1(6)7/h3-5,8,11,15,17H,6-7,9-10H2,1-2H3;(H,6,7)
InChIKeyMUQAHDIDMUBQFD-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.47
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid

N-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 155823610) has the molecular formula C18H22F3N3O4 and a molecular weight of 401.39 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID155823610
Molecular FormulaC18H22F3N3O4
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC NameN-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNCC2OCCc3cn(C)nc32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2.C2HF3O2/c1-19-11-13-6-7-21-15(16(13)18-19)10-17-9-12-4-3-5-14(8-12)20-2;3-2(4,5)1(6)7/h3-5,8,11,15,17H,6-7,9-10H2,1-2H3;(H,6,7)
InChIKeyMUQAHDIDMUBQFD-UHFFFAOYSA-N
XLogP2.47
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 171694308
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
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-phenylacetamide;2,2,2-trifluoroacetic acid
CID 155866200
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155865008
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155866159
2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155866234
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-methylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155866254
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid)
CID 155865938
N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155849828
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-(2-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid
CID 155866201
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4-propoxybenzamide;2,2,2-trifluoroacetic acid
CID 155866109
(2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155875322

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid (CID 155823610) is N-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid is COc1cccc(CNCC2OCCc3cn(C)nc32)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is MUQAHDIDMUBQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.C2HF3O2/c1-19-11-13-6-7-21-15(16(13)18-19)10-17-9-12-4-3-5-14(8-12)20-2;3-2(4,5)1(6)7/h3-5,8,11,15,17H,6-7,9-10H2,1-2H3;(H,6,7).
What are the key properties of N-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid?
N-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 401.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-1-(2-methyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).