ethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate

C10H9F7N2O2 — CID 71770125

IUPACethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)nn(C)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F7N2O2/c1-3-21-8(20)4-5(7(11)12)18-19(2)6(4)9(13,14)10(15,16)17/h7H,3H2,1-2H3
InChIKeyQOPWJAKBBGOGFA-UHFFFAOYSA-N
MW322.18 g/mol
LogP3.19
Rot. Bonds4

About ethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate

ethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate (PubChem CID 71770125) has the molecular formula C10H9F7N2O2 and a molecular weight of 322.18 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate
PubChem CID71770125
Molecular FormulaC10H9F7N2O2
Molecular Weight322.18 g/mol
Exact Mass322.06
IUPAC Nameethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)nn(C)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F7N2O2/c1-3-21-8(20)4-5(7(11)12)18-19(2)6(4)9(13,14)10(15,16)17/h7H,3H2,1-2H3
InChIKeyQOPWJAKBBGOGFA-UHFFFAOYSA-N
XLogP3.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 53.19
H-Bond Donors ≤ 50
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 ethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate (CID 71770125) is ethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)F)nn(C)c1C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate?
The InChIKey is QOPWJAKBBGOGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F7N2O2/c1-3-21-8(20)4-5(7(11)12)18-19(2)6(4)9(13,14)10(15,16)17/h7H,3H2,1-2H3.
What are the key properties of ethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate?
ethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate has a molecular weight of 322.18 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 71770125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).