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

C10H5ClF3N3O3 — CID 90391588

IUPAC[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C10H5ClF3N3O3/c11-5-2-1-3-15-8(5)17-7(20-9(18)19)4-6(16-17)10(12,13)14/h1-4H,(H,18,19)
InChIKeyVOUJPAAVSVTRSW-UHFFFAOYSA-N
MW307.62 g/mol
LogP3.00
Rot. Bonds2

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

[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate (PubChem CID 90391588) has the molecular formula C10H5ClF3N3O3 and a molecular weight of 307.62 g/mol. Its IUPAC name is [1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate
PubChem CID90391588
Molecular FormulaC10H5ClF3N3O3
Molecular Weight307.62 g/mol
Exact Mass307.00
IUPAC Name[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C10H5ClF3N3O3/c11-5-2-1-3-15-8(5)17-7(20-9(18)19)4-6(16-17)10(12,13)14/h1-4H,(H,18,19)
InChIKeyVOUJPAAVSVTRSW-UHFFFAOYSA-N
XLogP3.00
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.62
LogP ≤ 53.00
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-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate?
The IUPAC name of [1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate (CID 90391588) is [1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate is O=C(O)Oc1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of [1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate?
The InChIKey is VOUJPAAVSVTRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3N3O3/c11-5-2-1-3-15-8(5)17-7(20-9(18)19)4-6(16-17)10(12,13)14/h1-4H,(H,18,19).
What are the key properties of [1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate?
[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate has a molecular weight of 307.62 g/mol, XLogP of 3.00, 2 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-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 90391588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).