[4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate

C8H4BrF7N2O3 — CID 87378314

IUPAC[4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate
SMILESCn1nc(C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1OC(=O)O
InChIInChI=1S/C8H4BrF7N2O3/c1-18-4(21-5(19)20)2(9)3(17-18)6(10,11)7(12,13)8(14,15)16/h1H3,(H,19,20)
InChIKeyFTHDVTXXLAKWKB-UHFFFAOYSA-N
MW389.02 g/mol
LogP3.53
Rot. Bonds3

About [4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate

[4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate (PubChem CID 87378314) has the molecular formula C8H4BrF7N2O3 and a molecular weight of 389.02 g/mol. Its IUPAC name is [4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate
PubChem CID87378314
Molecular FormulaC8H4BrF7N2O3
Molecular Weight389.02 g/mol
Exact Mass387.93
IUPAC Name[4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate
SMILESCn1nc(C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1OC(=O)O
InChIInChI=1S/C8H4BrF7N2O3/c1-18-4(21-5(19)20)2(9)3(17-18)6(10,11)7(12,13)8(14,15)16/h1H3,(H,19,20)
InChIKeyFTHDVTXXLAKWKB-UHFFFAOYSA-N
XLogP3.53
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.02
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate?
The IUPAC name of [4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate (CID 87378314) is [4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate?
The canonical SMILES for [4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate is Cn1nc(C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1OC(=O)O.
What is the InChIKey of [4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate?
The InChIKey is FTHDVTXXLAKWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF7N2O3/c1-18-4(21-5(19)20)2(9)3(17-18)6(10,11)7(12,13)8(14,15)16/h1H3,(H,19,20).
What are the key properties of [4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate?
[4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate has a molecular weight of 389.02 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 87378314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).