[1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate

C11H8ClF2N3O4 — CID 90391533

IUPAC[1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cc(OCC(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C11H8ClF2N3O4/c12-6-2-1-3-15-10(6)17-9(21-11(18)19)4-8(16-17)20-5-7(13)14/h1-4,7H,5H2,(H,18,19)
InChIKeyJSRCHHQPLVJCHZ-UHFFFAOYSA-N
MW319.65 g/mol
LogP2.62
Rot. Bonds5

About [1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate

[1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate (PubChem CID 90391533) has the molecular formula C11H8ClF2N3O4 and a molecular weight of 319.65 g/mol. Its IUPAC name is [1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate
PubChem CID90391533
Molecular FormulaC11H8ClF2N3O4
Molecular Weight319.65 g/mol
Exact Mass319.02
IUPAC Name[1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cc(OCC(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C11H8ClF2N3O4/c12-6-2-1-3-15-10(6)17-9(21-11(18)19)4-8(16-17)20-5-7(13)14/h1-4,7H,5H2,(H,18,19)
InChIKeyJSRCHHQPLVJCHZ-UHFFFAOYSA-N
XLogP2.62
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.65
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate?
The IUPAC name of [1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate (CID 90391533) is [1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate is O=C(O)Oc1cc(OCC(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of [1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate?
The InChIKey is JSRCHHQPLVJCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2N3O4/c12-6-2-1-3-15-10(6)17-9(21-11(18)19)4-8(16-17)20-5-7(13)14/h1-4,7H,5H2,(H,18,19).
What are the key properties of [1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate?
[1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate has a molecular weight of 319.65 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)pyrazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 90391533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).