1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid

C19H23F3N6O2S — CID 154891114

IUPAC1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCC(Cn3cc(-c4ccsc4)nn3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6S.C2HF3O2/c1-13-8-16(19-18-13)10-22-5-2-14(3-6-22)9-23-11-17(20-21-23)15-4-7-24-12-15;3-2(4,5)1(6)7/h4,7-8,11-12,14H,2-3,5-6,9-10H2,1H3,(H,18,19);(H,6,7)
InChIKeyURSURUPYSNFHFA-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.58
Rot. Bonds5

About 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid

1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 154891114) has the molecular formula C19H23F3N6O2S and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID154891114
Molecular FormulaC19H23F3N6O2S
Molecular Weight456.49 g/mol
Exact Mass456.16
IUPAC Name1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCC(Cn3cc(-c4ccsc4)nn3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6S.C2HF3O2/c1-13-8-16(19-18-13)10-22-5-2-14(3-6-22)9-23-11-17(20-21-23)15-4-7-24-12-15;3-2(4,5)1(6)7/h4,7-8,11-12,14H,2-3,5-6,9-10H2,1H3,(H,18,19);(H,6,7)
InChIKeyURSURUPYSNFHFA-UHFFFAOYSA-N
XLogP3.58
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid (CID 154891114) is 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid is Cc1cc(CN2CCC(Cn3cc(-c4ccsc4)nn3)CC2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is URSURUPYSNFHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S.C2HF3O2/c1-13-8-16(19-18-13)10-22-5-2-14(3-6-22)9-23-11-17(20-21-23)15-4-7-24-12-15;3-2(4,5)1(6)7/h4,7-8,11-12,14H,2-3,5-6,9-10H2,1H3,(H,18,19);(H,6,7).
What are the key properties of 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid?
1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 456.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).