N',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine

C19H24IN5 — CID 167894030

IUPACN',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine
SMILESCCN(CC)CCC(Nc1nccn2ncc(I)c12)c1ccccc1
InChIInChI=1S/C19H24IN5/c1-3-24(4-2)12-10-17(15-8-6-5-7-9-15)23-19-18-16(20)14-22-25(18)13-11-21-19/h5-9,11,13-14,17H,3-4,10,12H2,1-2H3,(H,21,23)
InChIKeyPFMZVHDUBSUXFO-UHFFFAOYSA-N
MW449.34 g/mol
LogP4.22
Rot. Bonds8

About N',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine

N',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine (PubChem CID 167894030) has the molecular formula C19H24IN5 and a molecular weight of 449.34 g/mol. Its IUPAC name is N',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine
PubChem CID167894030
Molecular FormulaC19H24IN5
Molecular Weight449.34 g/mol
Exact Mass449.11
IUPAC NameN',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine
SMILESCCN(CC)CCC(Nc1nccn2ncc(I)c12)c1ccccc1
InChIInChI=1S/C19H24IN5/c1-3-24(4-2)12-10-17(15-8-6-5-7-9-15)23-19-18-16(20)14-22-25(18)13-11-21-19/h5-9,11,13-14,17H,3-4,10,12H2,1-2H3,(H,21,23)
InChIKeyPFMZVHDUBSUXFO-UHFFFAOYSA-N
XLogP4.22
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine (CID 167894030) is N',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine is CCN(CC)CCC(Nc1nccn2ncc(I)c12)c1ccccc1.
What is the InChIKey of N',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine?
The InChIKey is PFMZVHDUBSUXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24IN5/c1-3-24(4-2)12-10-17(15-8-6-5-7-9-15)23-19-18-16(20)14-22-25(18)13-11-21-19/h5-9,11,13-14,17H,3-4,10,12H2,1-2H3,(H,21,23).
What are the key properties of N',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine?
N',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine has a molecular weight of 449.34 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(3-iodopyrazolo[1,5-a]pyrazin-4-yl)-1-phenylpropane-1,3-diamine is sourced from PubChem (CID 167894030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).