carbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine

C16H9Cl2F2N3O3 — CID 157368984

IUPACcarbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine
SMILESFC(F)Oc1cc(Cl)cc(-c2ccnn2-c2ccnc(Cl)c2)c1.O=C=O
InChIInChI=1S/C15H9Cl2F2N3O.CO2/c16-10-5-9(6-12(7-10)23-15(18)19)13-2-4-21-22(13)11-1-3-20-14(17)8-11;2-1-3/h1-8,15H;
InChIKeyBJNIQYCNVSOPNW-UHFFFAOYSA-N
MW400.17 g/mol
LogP4.26
Rot. Bonds4

About carbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine

carbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine (PubChem CID 157368984) has the molecular formula C16H9Cl2F2N3O3 and a molecular weight of 400.17 g/mol. Its IUPAC name is carbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine.

Molecular Properties

Compound Namecarbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine
PubChem CID157368984
Molecular FormulaC16H9Cl2F2N3O3
Molecular Weight400.17 g/mol
Exact Mass399.00
IUPAC Namecarbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine
SMILESFC(F)Oc1cc(Cl)cc(-c2ccnn2-c2ccnc(Cl)c2)c1.O=C=O
InChIInChI=1S/C15H9Cl2F2N3O.CO2/c16-10-5-9(6-12(7-10)23-15(18)19)13-2-4-21-22(13)11-1-3-20-14(17)8-11;2-1-3/h1-8,15H;
InChIKeyBJNIQYCNVSOPNW-UHFFFAOYSA-N
XLogP4.26
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.17
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine?
The IUPAC name of carbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine (CID 157368984) is carbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine.
What is the SMILES notation for carbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine?
The canonical SMILES for carbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine is FC(F)Oc1cc(Cl)cc(-c2ccnn2-c2ccnc(Cl)c2)c1.O=C=O.
What is the InChIKey of carbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine?
The InChIKey is BJNIQYCNVSOPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F2N3O.CO2/c16-10-5-9(6-12(7-10)23-15(18)19)13-2-4-21-22(13)11-1-3-20-14(17)8-11;2-1-3/h1-8,15H;.
What are the key properties of carbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine?
carbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine has a molecular weight of 400.17 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine is sourced from PubChem (CID 157368984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).