3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane

C24H24Cl4N8O4 — CID 161184617

IUPAC3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)n1nc(Oc2ncc(Cl)cc2Cl)cc1C.Cc1cc(Oc2ncc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C12H12Cl2N4O2.C9H7Cl2N3O.C3H5NO/c1-3-15-12(19)18-7(2)4-10(17-18)20-11-9(14)5-8(13)6-16-11;1-5-2-8(14-13-5)15-9-7(11)3-6(10)4-12-9;1-2-4-3-5/h4-6H,3H2,1-2H3,(H,15,19);2-4H,1H3,(H,13,14);2H2,1H3
InChIKeyUSXNRQKYTBOATI-UHFFFAOYSA-N
MW630.32 g/mol
LogP6.82
Rot. Bonds6

About 3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane

3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane (PubChem CID 161184617) has the molecular formula C24H24Cl4N8O4 and a molecular weight of 630.32 g/mol. Its IUPAC name is 3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane.

Molecular Properties

Compound Name3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane
PubChem CID161184617
Molecular FormulaC24H24Cl4N8O4
Molecular Weight630.32 g/mol
Exact Mass628.07
IUPAC Name3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)n1nc(Oc2ncc(Cl)cc2Cl)cc1C.Cc1cc(Oc2ncc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C12H12Cl2N4O2.C9H7Cl2N3O.C3H5NO/c1-3-15-12(19)18-7(2)4-10(17-18)20-11-9(14)5-8(13)6-16-11;1-5-2-8(14-13-5)15-9-7(11)3-6(10)4-12-9;1-2-4-3-5/h4-6H,3H2,1-2H3,(H,15,19);2-4H,1H3,(H,13,14);2H2,1H3
InChIKeyUSXNRQKYTBOATI-UHFFFAOYSA-N
XLogP6.82
TPSA149.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.32
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane?
The IUPAC name of 3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane (CID 161184617) is 3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane.
What is the SMILES notation for 3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane?
The canonical SMILES for 3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane is CCN=C=O.CCNC(=O)n1nc(Oc2ncc(Cl)cc2Cl)cc1C.Cc1cc(Oc2ncc(Cl)cc2Cl)n[nH]1.
What is the InChIKey of 3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane?
The InChIKey is USXNRQKYTBOATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O2.C9H7Cl2N3O.C3H5NO/c1-3-15-12(19)18-7(2)4-10(17-18)20-11-9(14)5-8(13)6-16-11;1-5-2-8(14-13-5)15-9-7(11)3-6(10)4-12-9;1-2-4-3-5/h4-6H,3H2,1-2H3,(H,15,19);2-4H,1H3,(H,13,14);2H2,1H3.
What are the key properties of 3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane?
3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane has a molecular weight of 630.32 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyridine;3-[(3,5-dichloro-2-pyridinyl)oxy]-N-ethyl-5-methylpyrazole-1-carboxamide;isocyanatoethane is sourced from PubChem (CID 161184617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).