2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

C9H13F2N3O2 — CID 66118275

IUPAC2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCC(F)F)c1N
InChIInChI=1S/C9H13F2N3O2/c1-3-5-7(12)8(14(2)13-5)9(15)16-4-6(10)11/h6H,3-4,12H2,1-2H3
InChIKeyZKEKKNDJVISRBS-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.99
Rot. Bonds4

About 2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 66118275) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID66118275
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCC(F)F)c1N
InChIInChI=1S/C9H13F2N3O2/c1-3-5-7(12)8(14(2)13-5)9(15)16-4-6(10)11/h6H,3-4,12H2,1-2H3
InChIKeyZKEKKNDJVISRBS-UHFFFAOYSA-N
XLogP0.99
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (CID 66118275) is 2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is CCc1nn(C)c(C(=O)OCC(F)F)c1N.
What is the InChIKey of 2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is ZKEKKNDJVISRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-3-5-7(12)8(14(2)13-5)9(15)16-4-6(10)11/h6H,3-4,12H2,1-2H3.
What are the key properties of 2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66118275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).