methyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate

C12H12F3N5O3 — CID 19341449

IUPACmethyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C12H12F3N5O3/c1-19-5-6(9(18-19)11(22)23-3)16-10(21)7-4-8(12(13,14)15)17-20(7)2/h4-5H,1-3H3,(H,16,21)
InChIKeyQJIWLYAPTDMQLK-UHFFFAOYSA-N
MW331.25 g/mol
LogP1.21
Rot. Bonds3

About methyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate

methyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate (PubChem CID 19341449) has the molecular formula C12H12F3N5O3 and a molecular weight of 331.25 g/mol. Its IUPAC name is methyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate
PubChem CID19341449
Molecular FormulaC12H12F3N5O3
Molecular Weight331.25 g/mol
Exact Mass331.09
IUPAC Namemethyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C12H12F3N5O3/c1-19-5-6(9(18-19)11(22)23-3)16-10(21)7-4-8(12(13,14)15)17-20(7)2/h4-5H,1-3H3,(H,16,21)
InChIKeyQJIWLYAPTDMQLK-UHFFFAOYSA-N
XLogP1.21
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate (CID 19341449) is methyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)c1cc(C(F)(F)F)nn1C.
What is the InChIKey of methyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate?
The InChIKey is QJIWLYAPTDMQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O3/c1-19-5-6(9(18-19)11(22)23-3)16-10(21)7-4-8(12(13,14)15)17-20(7)2/h4-5H,1-3H3,(H,16,21).
What are the key properties of methyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate?
methyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate has a molecular weight of 331.25 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 19341449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).