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

C12H19F3N4O2 — CID 102808444

IUPACmethyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate
SMILESCOC(=O)c1c(NCCC(F)(F)F)nn(CC(C)C)c1N
InChIInChI=1S/C12H19F3N4O2/c1-7(2)6-19-9(16)8(11(20)21-3)10(18-19)17-5-4-12(13,14)15/h7H,4-6,16H2,1-3H3,(H,17,18)
InChIKeyCOGLTKBWYQGJSA-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.27
Rot. Bonds6

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

methyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate (PubChem CID 102808444) has the molecular formula C12H19F3N4O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is methyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate
PubChem CID102808444
Molecular FormulaC12H19F3N4O2
Molecular Weight308.30 g/mol
Exact Mass308.15
IUPAC Namemethyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate
SMILESCOC(=O)c1c(NCCC(F)(F)F)nn(CC(C)C)c1N
InChIInChI=1S/C12H19F3N4O2/c1-7(2)6-19-9(16)8(11(20)21-3)10(18-19)17-5-4-12(13,14)15/h7H,4-6,16H2,1-3H3,(H,17,18)
InChIKeyCOGLTKBWYQGJSA-UHFFFAOYSA-N
XLogP2.27
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate (CID 102808444) is methyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate is COC(=O)c1c(NCCC(F)(F)F)nn(CC(C)C)c1N.
What is the InChIKey of methyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate?
The InChIKey is COGLTKBWYQGJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O2/c1-7(2)6-19-9(16)8(11(20)21-3)10(18-19)17-5-4-12(13,14)15/h7H,4-6,16H2,1-3H3,(H,17,18).
What are the key properties of methyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate?
methyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate has a molecular weight of 308.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 102808444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).