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

C10H6ClF2N3O4 — CID 90391516

IUPAC[1-(3-chloro-2-pyridinyl)-3-(difluoromethoxy)pyrazol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cc(OC(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C10H6ClF2N3O4/c11-5-2-1-3-14-8(5)16-7(20-10(17)18)4-6(15-16)19-9(12)13/h1-4,9H,(H,17,18)
InChIKeyGTSPHOKRKORQKB-UHFFFAOYSA-N
MW305.62 g/mol
LogP2.58
Rot. Bonds4

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

[1-(3-chloro-2-pyridinyl)-3-(difluoromethoxy)pyrazol-5-yl] hydrogen carbonate (PubChem CID 90391516) has the molecular formula C10H6ClF2N3O4 and a molecular weight of 305.62 g/mol. Its IUPAC name is [1-(3-chloro-2-pyridinyl)-3-(difluoromethoxy)pyrazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(3-chloro-2-pyridinyl)-3-(difluoromethoxy)pyrazol-5-yl] hydrogen carbonate
PubChem CID90391516
Molecular FormulaC10H6ClF2N3O4
Molecular Weight305.62 g/mol
Exact Mass305.00
IUPAC Name[1-(3-chloro-2-pyridinyl)-3-(difluoromethoxy)pyrazol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cc(OC(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C10H6ClF2N3O4/c11-5-2-1-3-14-8(5)16-7(20-10(17)18)4-6(15-16)19-9(12)13/h1-4,9H,(H,17,18)
InChIKeyGTSPHOKRKORQKB-UHFFFAOYSA-N
XLogP2.58
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.62
LogP ≤ 52.58
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-(difluoromethoxy)pyrazol-5-yl] hydrogen carbonate?
The IUPAC name of [1-(3-chloro-2-pyridinyl)-3-(difluoromethoxy)pyrazol-5-yl] hydrogen carbonate (CID 90391516) is [1-(3-chloro-2-pyridinyl)-3-(difluoromethoxy)pyrazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(3-chloro-2-pyridinyl)-3-(difluoromethoxy)pyrazol-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(3-chloro-2-pyridinyl)-3-(difluoromethoxy)pyrazol-5-yl] hydrogen carbonate is O=C(O)Oc1cc(OC(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of [1-(3-chloro-2-pyridinyl)-3-(difluoromethoxy)pyrazol-5-yl] hydrogen carbonate?
The InChIKey is GTSPHOKRKORQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2N3O4/c11-5-2-1-3-14-8(5)16-7(20-10(17)18)4-6(15-16)19-9(12)13/h1-4,9H,(H,17,18).
What are the key properties of [1-(3-chloro-2-pyridinyl)-3-(difluoromethoxy)pyrazol-5-yl] hydrogen carbonate?
[1-(3-chloro-2-pyridinyl)-3-(difluoromethoxy)pyrazol-5-yl] hydrogen carbonate has a molecular weight of 305.62 g/mol, XLogP of 2.58, 4 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-(difluoromethoxy)pyrazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 90391516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).