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

C13H13Br2N5O2 — CID 141259639

IUPAC3-[4-(2-bromoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one
SMILESO=C1NN=C(c2[nH]ncc2NCCBr)C1Cc1cc(Br)co1
InChIInChI=1S/C13H13Br2N5O2/c14-1-2-16-10-5-17-18-12(10)11-9(13(21)20-19-11)4-8-3-7(15)6-22-8/h3,5-6,9,16H,1-2,4H2,(H,17,18)(H,20,21)
InChIKeyVXNNKFOOSMIOBJ-UHFFFAOYSA-N
MW431.09 g/mol
LogP2.26
Rot. Bonds6

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

3-[4-(2-bromoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one (PubChem CID 141259639) has the molecular formula C13H13Br2N5O2 and a molecular weight of 431.09 g/mol. Its IUPAC name is 3-[4-(2-bromoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-[4-(2-bromoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one
PubChem CID141259639
Molecular FormulaC13H13Br2N5O2
Molecular Weight431.09 g/mol
Exact Mass428.94
IUPAC Name3-[4-(2-bromoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one
SMILESO=C1NN=C(c2[nH]ncc2NCCBr)C1Cc1cc(Br)co1
InChIInChI=1S/C13H13Br2N5O2/c14-1-2-16-10-5-17-18-12(10)11-9(13(21)20-19-11)4-8-3-7(15)6-22-8/h3,5-6,9,16H,1-2,4H2,(H,17,18)(H,20,21)
InChIKeyVXNNKFOOSMIOBJ-UHFFFAOYSA-N
XLogP2.26
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.09
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-[4-(2-bromoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one (CID 141259639) is 3-[4-(2-bromoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-[4-(2-bromoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-[4-(2-bromoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one is O=C1NN=C(c2[nH]ncc2NCCBr)C1Cc1cc(Br)co1.
What is the InChIKey of 3-[4-(2-bromoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one?
The InChIKey is VXNNKFOOSMIOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N5O2/c14-1-2-16-10-5-17-18-12(10)11-9(13(21)20-19-11)4-8-3-7(15)6-22-8/h3,5-6,9,16H,1-2,4H2,(H,17,18)(H,20,21).
What are the key properties of 3-[4-(2-bromoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one?
3-[4-(2-bromoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one has a molecular weight of 431.09 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromoethylamino)-1H-pyrazol-5-yl]-4-[(4-bromofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 141259639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).