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

C20H21F4N3O4 — CID 155865008

IUPACN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1OCCc2cn(Cc3ccccc3)nc21)C1(F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FN3O2.C2HF3O2/c19-18(7-8-18)17(23)20-10-15-16-14(6-9-24-15)12-22(21-16)11-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-5,12,15H,6-11H2,(H,20,23);(H,6,7)
InChIKeyMIXKALUCXPJRGX-UHFFFAOYSA-N
MW443.40 g/mol
LogP2.80
Rot. Bonds5

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

N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155865008) has the molecular formula C20H21F4N3O4 and a molecular weight of 443.40 g/mol. Its IUPAC name is N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155865008
Molecular FormulaC20H21F4N3O4
Molecular Weight443.40 g/mol
Exact Mass443.15
IUPAC NameN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1OCCc2cn(Cc3ccccc3)nc21)C1(F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FN3O2.C2HF3O2/c19-18(7-8-18)17(23)20-10-15-16-14(6-9-24-15)12-22(21-16)11-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-5,12,15H,6-11H2,(H,20,23);(H,6,7)
InChIKeyMIXKALUCXPJRGX-UHFFFAOYSA-N
XLogP2.80
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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]-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-phenylcyclopropane-1-carboxamide
CID 131681306
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]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155867834
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
(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
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
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,5-dichlorobenzamide;2,2,2-trifluoroacetic acid
CID 155866189
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-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid
CID 155864674
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155866207

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1OCCc2cn(Cc3ccccc3)nc21)C1(F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MIXKALUCXPJRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2.C2HF3O2/c19-18(7-8-18)17(23)20-10-15-16-14(6-9-24-15)12-22(21-16)11-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-5,12,15H,6-11H2,(H,20,23);(H,6,7).
What are the key properties of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 443.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).