difluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

C8H11F2N3O2 — CID 66118688

IUPACdifluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OC(F)F)c1N
InChIInChI=1S/C8H11F2N3O2/c1-3-4-5(11)6(13(2)12-4)7(14)15-8(9)10/h8H,3,11H2,1-2H3
InChIKeyVUSIKSBIMLNKER-UHFFFAOYSA-N
MW219.19 g/mol
LogP0.94
Rot. Bonds3

About difluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

difluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 66118688) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is difluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namedifluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID66118688
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Namedifluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OC(F)F)c1N
InChIInChI=1S/C8H11F2N3O2/c1-3-4-5(11)6(13(2)12-4)7(14)15-8(9)10/h8H,3,11H2,1-2H3
InChIKeyVUSIKSBIMLNKER-UHFFFAOYSA-N
XLogP0.94
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of difluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of difluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (CID 66118688) is difluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for difluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for difluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is CCc1nn(C)c(C(=O)OC(F)F)c1N.
What is the InChIKey of difluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is VUSIKSBIMLNKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-3-4-5(11)6(13(2)12-4)7(14)15-8(9)10/h8H,3,11H2,1-2H3.
What are the key properties of difluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
difluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 219.19 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66118688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).