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

C13H14BrN5O3 — CID 141259625

IUPAC4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one
SMILESO=C1NN=C(c2[nH]ncc2NCCO)C1Cc1cc(Br)co1
InChIInChI=1S/C13H14BrN5O3/c14-7-3-8(22-6-7)4-9-11(18-19-13(9)21)12-10(5-16-17-12)15-1-2-20/h3,5-6,9,15,20H,1-2,4H2,(H,16,17)(H,19,21)
InChIKeyPCMWQGXLHUSHBM-UHFFFAOYSA-N
MW368.19 g/mol
LogP0.86
Rot. Bonds6

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

4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one (PubChem CID 141259625) has the molecular formula C13H14BrN5O3 and a molecular weight of 368.19 g/mol. Its IUPAC name is 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one
PubChem CID141259625
Molecular FormulaC13H14BrN5O3
Molecular Weight368.19 g/mol
Exact Mass367.03
IUPAC Name4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one
SMILESO=C1NN=C(c2[nH]ncc2NCCO)C1Cc1cc(Br)co1
InChIInChI=1S/C13H14BrN5O3/c14-7-3-8(22-6-7)4-9-11(18-19-13(9)21)12-10(5-16-17-12)15-1-2-20/h3,5-6,9,15,20H,1-2,4H2,(H,16,17)(H,19,21)
InChIKeyPCMWQGXLHUSHBM-UHFFFAOYSA-N
XLogP0.86
TPSA115.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one (CID 141259625) is 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one is O=C1NN=C(c2[nH]ncc2NCCO)C1Cc1cc(Br)co1.
What is the InChIKey of 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
The InChIKey is PCMWQGXLHUSHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O3/c14-7-3-8(22-6-7)4-9-11(18-19-13(9)21)12-10(5-16-17-12)15-1-2-20/h3,5-6,9,15,20H,1-2,4H2,(H,16,17)(H,19,21).
What are the key properties of 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one has a molecular weight of 368.19 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 141259625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).