4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid)

C19H21F6N3O4 — CID 18187565

IUPAC4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Cc2cc(C3CCNCC3)n[nH]2)cc1
InChIInChI=1S/C15H19N3.2C2HF3O2/c1-2-4-12(5-3-1)10-14-11-15(18-17-14)13-6-8-16-9-7-13;2*3-2(4,5)1(6)7/h1-5,11,13,16H,6-10H2,(H,17,18);2*(H,6,7)
InChIKeyXNMPYYFTUJWCHS-UHFFFAOYSA-N
MW469.38 g/mol
LogP3.73
Rot. Bonds3

About 4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid)

4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 18187565) has the molecular formula C19H21F6N3O4 and a molecular weight of 469.38 g/mol. Its IUPAC name is 4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID18187565
Molecular FormulaC19H21F6N3O4
Molecular Weight469.38 g/mol
Exact Mass469.14
IUPAC Name4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Cc2cc(C3CCNCC3)n[nH]2)cc1
InChIInChI=1S/C15H19N3.2C2HF3O2/c1-2-4-12(5-3-1)10-14-11-15(18-17-14)13-6-8-16-9-7-13;2*3-2(4,5)1(6)7/h1-5,11,13,16H,6-10H2,(H,17,18);2*(H,6,7)
InChIKeyXNMPYYFTUJWCHS-UHFFFAOYSA-N
XLogP3.73
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid) (CID 18187565) is 4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Cc2cc(C3CCNCC3)n[nH]2)cc1.
What is the InChIKey of 4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XNMPYYFTUJWCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3.2C2HF3O2/c1-2-4-12(5-3-1)10-14-11-15(18-17-14)13-6-8-16-9-7-13;2*3-2(4,5)1(6)7/h1-5,11,13,16H,6-10H2,(H,17,18);2*(H,6,7).
What are the key properties of 4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid)?
4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 469.38 g/mol, XLogP of 3.73, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-1H-pyrazol-3-yl)piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 18187565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).