[3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate

C14H7F13N4O3 — CID 87528239

IUPAC[3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate
SMILESCn1nc(Cn2nc(C(F)(F)C(F)(F)F)cc2C(F)(F)C(F)(F)F)c(C(F)(F)F)c1OC(=O)O
InChIInChI=1S/C14H7F13N4O3/c1-30-8(34-9(32)33)7(12(19,20)21)4(28-30)3-31-6(11(17,18)14(25,26)27)2-5(29-31)10(15,16)13(22,23)24/h2H,3H2,1H3,(H,32,33)
InChIKeyHPAKRSADVWLJFS-UHFFFAOYSA-N
MW526.21 g/mol
LogP5.05
Rot. Bonds5

About [3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate

[3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate (PubChem CID 87528239) has the molecular formula C14H7F13N4O3 and a molecular weight of 526.21 g/mol. Its IUPAC name is [3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate
PubChem CID87528239
Molecular FormulaC14H7F13N4O3
Molecular Weight526.21 g/mol
Exact Mass526.03
IUPAC Name[3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate
SMILESCn1nc(Cn2nc(C(F)(F)C(F)(F)F)cc2C(F)(F)C(F)(F)F)c(C(F)(F)F)c1OC(=O)O
InChIInChI=1S/C14H7F13N4O3/c1-30-8(34-9(32)33)7(12(19,20)21)4(28-30)3-31-6(11(17,18)14(25,26)27)2-5(29-31)10(15,16)13(22,23)24/h2H,3H2,1H3,(H,32,33)
InChIKeyHPAKRSADVWLJFS-UHFFFAOYSA-N
XLogP5.05
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.21
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate?
The IUPAC name of [3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate (CID 87528239) is [3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate?
The canonical SMILES for [3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate is Cn1nc(Cn2nc(C(F)(F)C(F)(F)F)cc2C(F)(F)C(F)(F)F)c(C(F)(F)F)c1OC(=O)O.
What is the InChIKey of [3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate?
The InChIKey is HPAKRSADVWLJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F13N4O3/c1-30-8(34-9(32)33)7(12(19,20)21)4(28-30)3-31-6(11(17,18)14(25,26)27)2-5(29-31)10(15,16)13(22,23)24/h2H,3H2,1H3,(H,32,33).
What are the key properties of [3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate?
[3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate has a molecular weight of 526.21 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 87528239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).