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

C8H8F5N3O2 — CID 88937840

IUPACmethyl 4-amino-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C8H8F5N3O2/c1-16-4(6(17)18-2)3(14)5(15-16)7(9,10)8(11,12)13/h14H2,1-2H3
InChIKeyPQXKSRDBFLAPME-UHFFFAOYSA-N
MW273.16 g/mol
LogP1.44
Rot. Bonds2

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

methyl 4-amino-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate (PubChem CID 88937840) has the molecular formula C8H8F5N3O2 and a molecular weight of 273.16 g/mol. Its IUPAC name is methyl 4-amino-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate
PubChem CID88937840
Molecular FormulaC8H8F5N3O2
Molecular Weight273.16 g/mol
Exact Mass273.05
IUPAC Namemethyl 4-amino-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C8H8F5N3O2/c1-16-4(6(17)18-2)3(14)5(15-16)7(9,10)8(11,12)13/h14H2,1-2H3
InChIKeyPQXKSRDBFLAPME-UHFFFAOYSA-N
XLogP1.44
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-amino-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate (CID 88937840) is methyl 4-amino-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate is COC(=O)c1c(N)c(C(F)(F)C(F)(F)F)nn1C.
What is the InChIKey of methyl 4-amino-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate?
The InChIKey is PQXKSRDBFLAPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F5N3O2/c1-16-4(6(17)18-2)3(14)5(15-16)7(9,10)8(11,12)13/h14H2,1-2H3.
What are the key properties of methyl 4-amino-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate?
methyl 4-amino-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate has a molecular weight of 273.16 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 88937840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).