3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one

C13H15BrN6O2 — CID 141259653

IUPAC3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one
SMILESNCCNc1cn[nH]c1C1=NNC(=O)C1Cc1cc(Br)co1
InChIInChI=1S/C13H15BrN6O2/c14-7-3-8(22-6-7)4-9-11(19-20-13(9)21)12-10(5-17-18-12)16-2-1-15/h3,5-6,9,16H,1-2,4,15H2,(H,17,18)(H,20,21)
InChIKeyVGQANLPSELXYMS-UHFFFAOYSA-N
MW367.21 g/mol
LogP0.83
Rot. Bonds6

About 3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one

3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one (PubChem CID 141259653) has the molecular formula C13H15BrN6O2 and a molecular weight of 367.21 g/mol. Its IUPAC name is 3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one
PubChem CID141259653
Molecular FormulaC13H15BrN6O2
Molecular Weight367.21 g/mol
Exact Mass366.04
IUPAC Name3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one
SMILESNCCNc1cn[nH]c1C1=NNC(=O)C1Cc1cc(Br)co1
InChIInChI=1S/C13H15BrN6O2/c14-7-3-8(22-6-7)4-9-11(19-20-13(9)21)12-10(5-17-18-12)16-2-1-15/h3,5-6,9,16H,1-2,4,15H2,(H,17,18)(H,20,21)
InChIKeyVGQANLPSELXYMS-UHFFFAOYSA-N
XLogP0.83
TPSA121.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one (CID 141259653) is 3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one is NCCNc1cn[nH]c1C1=NNC(=O)C1Cc1cc(Br)co1.
What is the InChIKey of 3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one?
The InChIKey is VGQANLPSELXYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN6O2/c14-7-3-8(22-6-7)4-9-11(19-20-13(9)21)12-10(5-17-18-12)16-2-1-15/h3,5-6,9,16H,1-2,4,15H2,(H,17,18)(H,20,21).
What are the key properties of 3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one?
3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one has a molecular weight of 367.21 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 141259653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).