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

C10H6ClF2N3O3 — CID 90391401

IUPAC[1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cc(C(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C10H6ClF2N3O3/c11-5-2-1-3-14-9(5)16-7(19-10(17)18)4-6(15-16)8(12)13/h1-4,8H,(H,17,18)
InChIKeyOMAPQXMIHRRXIF-UHFFFAOYSA-N
MW289.62 g/mol
LogP2.92
Rot. Bonds3

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

[1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl] hydrogen carbonate (PubChem CID 90391401) has the molecular formula C10H6ClF2N3O3 and a molecular weight of 289.62 g/mol. Its IUPAC name is [1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl] hydrogen carbonate
PubChem CID90391401
Molecular FormulaC10H6ClF2N3O3
Molecular Weight289.62 g/mol
Exact Mass289.01
IUPAC Name[1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cc(C(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C10H6ClF2N3O3/c11-5-2-1-3-14-9(5)16-7(19-10(17)18)4-6(15-16)8(12)13/h1-4,8H,(H,17,18)
InChIKeyOMAPQXMIHRRXIF-UHFFFAOYSA-N
XLogP2.92
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.62
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl] hydrogen carbonate?
The IUPAC name of [1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl] hydrogen carbonate (CID 90391401) is [1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl] hydrogen carbonate is O=C(O)Oc1cc(C(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of [1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl] hydrogen carbonate?
The InChIKey is OMAPQXMIHRRXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2N3O3/c11-5-2-1-3-14-9(5)16-7(19-10(17)18)4-6(15-16)8(12)13/h1-4,8H,(H,17,18).
What are the key properties of [1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl] hydrogen carbonate?
[1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl] hydrogen carbonate has a molecular weight of 289.62 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 90391401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).