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

C19H23F3N6O2S — CID 154924646

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2CCC(n3cc(-c4ccsc4)nn3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6S.C2HF3O2/c1-2-22-11-14(9-18-22)10-21-6-3-16(4-7-21)23-12-17(19-20-23)15-5-8-24-13-15;3-2(4,5)1(6)7/h5,8-9,11-13,16H,2-4,6-7,10H2,1H3;(H,6,7)
InChIKeyOPRBXNBQRAIQBN-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.69
Rot. Bonds5

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

1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 154924646) has the molecular formula C19H23F3N6O2S and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID154924646
Molecular FormulaC19H23F3N6O2S
Molecular Weight456.49 g/mol
Exact Mass456.16
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2CCC(n3cc(-c4ccsc4)nn3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6S.C2HF3O2/c1-2-22-11-14(9-18-22)10-21-6-3-16(4-7-21)23-12-17(19-20-23)15-5-8-24-13-15;3-2(4,5)1(6)7/h5,8-9,11-13,16H,2-4,6-7,10H2,1H3;(H,6,7)
InChIKeyOPRBXNBQRAIQBN-UHFFFAOYSA-N
XLogP3.69
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid (CID 154924646) is 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid is CCn1cc(CN2CCC(n3cc(-c4ccsc4)nn3)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is OPRBXNBQRAIQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S.C2HF3O2/c1-2-22-11-14(9-18-22)10-21-6-3-16(4-7-21)23-12-17(19-20-23)15-5-8-24-13-15;3-2(4,5)1(6)7/h5,8-9,11-13,16H,2-4,6-7,10H2,1H3;(H,6,7).
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid?
1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 456.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154924646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).