methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate

C13H14ClF3N6O2 — CID 171063497

IUPACmethyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
SMILESCNc1nc(Nc2cn(CC(F)(F)F)nc2C)c(C(=O)OC)nc1Cl
InChIInChI=1S/C13H14ClF3N6O2/c1-6-7(4-23(22-6)5-13(15,16)17)19-10-8(12(24)25-3)20-9(14)11(18-2)21-10/h4H,5H2,1-3H3,(H2,18,19,21)
InChIKeyYEQGABLWVULKFX-UHFFFAOYSA-N
MW378.74 g/mol
LogP2.77
Rot. Bonds5

About methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate

methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate (PubChem CID 171063497) has the molecular formula C13H14ClF3N6O2 and a molecular weight of 378.74 g/mol. Its IUPAC name is methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
PubChem CID171063497
Molecular FormulaC13H14ClF3N6O2
Molecular Weight378.74 g/mol
Exact Mass378.08
IUPAC Namemethyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
SMILESCNc1nc(Nc2cn(CC(F)(F)F)nc2C)c(C(=O)OC)nc1Cl
InChIInChI=1S/C13H14ClF3N6O2/c1-6-7(4-23(22-6)5-13(15,16)17)19-10-8(12(24)25-3)20-9(14)11(18-2)21-10/h4H,5H2,1-3H3,(H2,18,19,21)
InChIKeyYEQGABLWVULKFX-UHFFFAOYSA-N
XLogP2.77
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.74
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate with MolForge

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Related Compounds

Methyl 5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxylate
CID 59250515
Methyl 6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-3-carboxylate
CID 122672828
Methyl 6-chloro-5-cyclopropyl-3-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrazine-2-carboxylate
CID 171063408
Methyl 6-chloro-5-cyclopropyl-3-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
CID 171063430
Methyl 6-chloro-5-cyclopropyl-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
CID 171063499
Methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
CID 175533863
Methyl 6-chloro-5-cyclopropyl-3-[[3-methyl-1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
CID 175533899
Methyl 6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxylate
CID 66458050
5-[[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]pyrazine-2-carboxylic acid
CID 122054500
methyl 3-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]pyrazine-2-carboxylate
CID 167853452
5-[[1-(Trifluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid
CID 167853993
3-[[1-(Difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167959163

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate (CID 171063497) is methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate is CNc1nc(Nc2cn(CC(F)(F)F)nc2C)c(C(=O)OC)nc1Cl.
What is the InChIKey of methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
The InChIKey is YEQGABLWVULKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N6O2/c1-6-7(4-23(22-6)5-13(15,16)17)19-10-8(12(24)25-3)20-9(14)11(18-2)21-10/h4H,5H2,1-3H3,(H2,18,19,21).
What are the key properties of methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate has a molecular weight of 378.74 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 171063497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).