5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one

C13H14ClIN6O2 — CID 141259654

IUPAC5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one
SMILESNCCNc1cn[nH]c1C1=NN(I)C(=O)C1Cc1cc(Cl)co1
InChIInChI=1S/C13H14ClIN6O2/c14-7-3-8(23-6-7)4-9-11(20-21(15)13(9)22)12-10(5-18-19-12)17-2-1-16/h3,5-6,9,17H,1-2,4,16H2,(H,18,19)
InChIKeyCVNWBLDYJPPTLP-UHFFFAOYSA-N
MW448.65 g/mol
LogP1.78
Rot. Bonds6

About 5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one

5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one (PubChem CID 141259654) has the molecular formula C13H14ClIN6O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is 5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one
PubChem CID141259654
Molecular FormulaC13H14ClIN6O2
Molecular Weight448.65 g/mol
Exact Mass447.99
IUPAC Name5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one
SMILESNCCNc1cn[nH]c1C1=NN(I)C(=O)C1Cc1cc(Cl)co1
InChIInChI=1S/C13H14ClIN6O2/c14-7-3-8(23-6-7)4-9-11(20-21(15)13(9)22)12-10(5-18-19-12)17-2-1-16/h3,5-6,9,17H,1-2,4,16H2,(H,18,19)
InChIKeyCVNWBLDYJPPTLP-UHFFFAOYSA-N
XLogP1.78
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one?
The IUPAC name of 5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one (CID 141259654) is 5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one.
What is the SMILES notation for 5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one?
The canonical SMILES for 5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one is NCCNc1cn[nH]c1C1=NN(I)C(=O)C1Cc1cc(Cl)co1.
What is the InChIKey of 5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one?
The InChIKey is CVNWBLDYJPPTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClIN6O2/c14-7-3-8(23-6-7)4-9-11(20-21(15)13(9)22)12-10(5-18-19-12)17-2-1-16/h3,5-6,9,17H,1-2,4,16H2,(H,18,19).
What are the key properties of 5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one?
5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one has a molecular weight of 448.65 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethylamino)-1H-pyrazol-5-yl]-4-[(4-chlorofuran-2-yl)methyl]-2-iodo-4H-pyrazol-3-one is sourced from PubChem (CID 141259654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).