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

C13H13ClN8O2 — CID 141259616

IUPAC3-[4-(2-azidoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one
SMILES[N-]=[N+]=NCCNc1cn[nH]c1C1=NNC(=O)C1Cc1cc(Cl)co1
InChIInChI=1S/C13H13ClN8O2/c14-7-3-8(24-6-7)4-9-11(20-21-13(9)23)12-10(5-18-19-12)16-1-2-17-22-15/h3,5-6,9,16H,1-2,4H2,(H,18,19)(H,21,23)
InChIKeyIBIXGJBSFGJXJQ-UHFFFAOYSA-N
MW348.75 g/mol
LogP2.07
Rot. Bonds7

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

3-[4-(2-azidoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one (PubChem CID 141259616) has the molecular formula C13H13ClN8O2 and a molecular weight of 348.75 g/mol. Its IUPAC name is 3-[4-(2-azidoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-[4-(2-azidoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one
PubChem CID141259616
Molecular FormulaC13H13ClN8O2
Molecular Weight348.75 g/mol
Exact Mass348.08
IUPAC Name3-[4-(2-azidoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one
SMILES[N-]=[N+]=NCCNc1cn[nH]c1C1=NNC(=O)C1Cc1cc(Cl)co1
InChIInChI=1S/C13H13ClN8O2/c14-7-3-8(24-6-7)4-9-11(20-21-13(9)23)12-10(5-18-19-12)16-1-2-17-22-15/h3,5-6,9,16H,1-2,4H2,(H,18,19)(H,21,23)
InChIKeyIBIXGJBSFGJXJQ-UHFFFAOYSA-N
XLogP2.07
TPSA144.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-azidoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-[4-(2-azidoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one (CID 141259616) is 3-[4-(2-azidoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-[4-(2-azidoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-[4-(2-azidoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one is [N-]=[N+]=NCCNc1cn[nH]c1C1=NNC(=O)C1Cc1cc(Cl)co1.
What is the InChIKey of 3-[4-(2-azidoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one?
The InChIKey is IBIXGJBSFGJXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN8O2/c14-7-3-8(24-6-7)4-9-11(20-21-13(9)23)12-10(5-18-19-12)16-1-2-17-22-15/h3,5-6,9,16H,1-2,4H2,(H,18,19)(H,21,23).
What are the key properties of 3-[4-(2-azidoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one?
3-[4-(2-azidoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one has a molecular weight of 348.75 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-azidoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 141259616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).