4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;iodoethane

C28H35Cl2IN8O2 — CID 165096029

About 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;iodoethane

4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;iodoethane (PubChem CID 165096029) has the molecular formula C28H35Cl2IN8O2 and a molecular weight of 713.45 g/mol. Its IUPAC name is 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;iodoethane.

Molecular Properties

• Compound Name: 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;iodoethane
• PubChem CID: 165096029
• Molecular Formula: C28H35Cl2IN8O2
• Molecular Weight: 713.45 g/mol
• Exact Mass: 712.13
• IUPAC Name: 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;iodoethane
• SMILES: CCI.CCn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.Clc1cc(-c2cn[nH]c2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C14H17ClN4O.C12H13ClN4O.C2H5I/c1-2-19-10-11(9-16-19)13-7-12(15)8-14(17-13)18-3-5-20-6-4-18;13-10-5-11(9-7-14-15-8-9)16-12(6-10)17-1-3-18-4-2-17;1-2-3/h7-10H,2-6H2,1H3;5-8H,1-4H2,(H,14,15);2H2,1H3
• InChIKey: XNFARGJVKNXSBQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 97.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.45
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;iodoethane?

The IUPAC name of 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;iodoethane (CID 165096029) is 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;iodoethane.

What is the SMILES notation for 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;iodoethane?

The canonical SMILES for 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;iodoethane is CCI.CCn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.Clc1cc(-c2cn[nH]c2)nc(N2CCOCC2)c1.

What is the InChIKey of 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;iodoethane?

The InChIKey is XNFARGJVKNXSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O.C12H13ClN4O.C2H5I/c1-2-19-10-11(9-16-19)13-7-12(15)8-14(17-13)18-3-5-20-6-4-18;13-10-5-11(9-7-14-15-8-9)16-12(6-10)17-1-3-18-4-2-17;1-2-3/h7-10H,2-6H2,1H3;5-8H,1-4H2,(H,14,15);2H2,1H3.

What are the key properties of 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;iodoethane?

4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;iodoethane has a molecular weight of 713.45 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;iodoethane is sourced from PubChem (CID 165096029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).