N-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid

C18H19BrF3N5O2 — CID 166304617

IUPACN-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid
SMILESNCCCC(Nc1nccn2ncc(Br)c12)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18BrN5.C2HF3O2/c17-13-11-20-22-10-9-19-16(15(13)22)21-14(7-4-8-18)12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-3,5-6,9-11,14H,4,7-8,18H2,(H,19,21);(H,6,7)
InChIKeyLMOPJBYPOJYAMA-UHFFFAOYSA-N
MW474.28 g/mol
LogP4.02
Rot. Bonds6

About N-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid

N-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 166304617) has the molecular formula C18H19BrF3N5O2 and a molecular weight of 474.28 g/mol. Its IUPAC name is N-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID166304617
Molecular FormulaC18H19BrF3N5O2
Molecular Weight474.28 g/mol
Exact Mass473.07
IUPAC NameN-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid
SMILESNCCCC(Nc1nccn2ncc(Br)c12)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18BrN5.C2HF3O2/c17-13-11-20-22-10-9-19-16(15(13)22)21-14(7-4-8-18)12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-3,5-6,9-11,14H,4,7-8,18H2,(H,19,21);(H,6,7)
InChIKeyLMOPJBYPOJYAMA-UHFFFAOYSA-N
XLogP4.02
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.28
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid (CID 166304617) is N-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid is NCCCC(Nc1nccn2ncc(Br)c12)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is LMOPJBYPOJYAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5.C2HF3O2/c17-13-11-20-22-10-9-19-16(15(13)22)21-14(7-4-8-18)12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-3,5-6,9-11,14H,4,7-8,18H2,(H,19,21);(H,6,7).
What are the key properties of N-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid?
N-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 474.28 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylbutane-1,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166304617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).