[1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

C18H21F3N6O4 — CID 154887753

IUPAC[1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cn(C2CCN(Cc3ccc(-c4ccn[nH]4)o3)CC2)nn1
InChIInChI=1S/C16H20N6O2.C2HF3O2/c23-11-12-9-22(20-18-12)13-4-7-21(8-5-13)10-14-1-2-16(24-14)15-3-6-17-19-15;3-2(4,5)1(6)7/h1-3,6,9,13,23H,4-5,7-8,10-11H2,(H,17,19);(H,6,7)
InChIKeySWZAXLZZBBGOPB-UHFFFAOYSA-N
MW442.40 g/mol
LogP2.22
Rot. Bonds5

About [1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

[1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 154887753) has the molecular formula C18H21F3N6O4 and a molecular weight of 442.40 g/mol. Its IUPAC name is [1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID154887753
Molecular FormulaC18H21F3N6O4
Molecular Weight442.40 g/mol
Exact Mass442.16
IUPAC Name[1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cn(C2CCN(Cc3ccc(-c4ccn[nH]4)o3)CC2)nn1
InChIInChI=1S/C16H20N6O2.C2HF3O2/c23-11-12-9-22(20-18-12)13-4-7-21(8-5-13)10-14-1-2-16(24-14)15-3-6-17-19-15;3-2(4,5)1(6)7/h1-3,6,9,13,23H,4-5,7-8,10-11H2,(H,17,19);(H,6,7)
InChIKeySWZAXLZZBBGOPB-UHFFFAOYSA-N
XLogP2.22
TPSA133.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-cyclopropyltriazol-1-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidine;2,2,2-trifluoroacetic acid
CID 154887955
[1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888404
4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154885995
(3S,4R)-4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol
CID 56891453
4-chloro-1-[(3S)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-yl]pyrazole
CID 164639856
2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
ethyl 4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperazine-1-carboxylate
CID 91786548
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154891868
(3S,4S)-4-cyclopropyl-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 70742072
4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
CID 154885616
[1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154888429
3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 154888534

Frequently Asked Questions

What is the IUPAC name of [1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 154887753) is [1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCc1cn(C2CCN(Cc3ccc(-c4ccn[nH]4)o3)CC2)nn1.
What is the InChIKey of [1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is SWZAXLZZBBGOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2.C2HF3O2/c23-11-12-9-22(20-18-12)13-4-7-21(8-5-13)10-14-1-2-16(24-14)15-3-6-17-19-15;3-2(4,5)1(6)7/h1-3,6,9,13,23H,4-5,7-8,10-11H2,(H,17,19);(H,6,7).
What are the key properties of [1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
[1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 442.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).