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

C15H15ClF3N5O2 — CID 171063499

IUPACmethyl 6-chloro-5-cyclopropyl-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(C2CC2)nc1Nc1cn(CC(F)(F)F)nc1C
InChIInChI=1S/C15H15ClF3N5O2/c1-7-9(5-24(23-7)6-15(17,18)19)20-13-11(14(25)26-2)21-12(16)10(22-13)8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H,20,22)
InChIKeyABAAQHWCORZEHK-UHFFFAOYSA-N
MW389.77 g/mol
LogP3.60
Rot. Bonds5

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

methyl 6-chloro-5-cyclopropyl-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate (PubChem CID 171063499) has the molecular formula C15H15ClF3N5O2 and a molecular weight of 389.77 g/mol. Its IUPAC name is methyl 6-chloro-5-cyclopropyl-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-cyclopropyl-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
PubChem CID171063499
Molecular FormulaC15H15ClF3N5O2
Molecular Weight389.77 g/mol
Exact Mass389.09
IUPAC Namemethyl 6-chloro-5-cyclopropyl-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(C2CC2)nc1Nc1cn(CC(F)(F)F)nc1C
InChIInChI=1S/C15H15ClF3N5O2/c1-7-9(5-24(23-7)6-15(17,18)19)20-13-11(14(25)26-2)21-12(16)10(22-13)8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H,20,22)
InChIKeyABAAQHWCORZEHK-UHFFFAOYSA-N
XLogP3.60
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-cyclopropyl-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-chloro-5-cyclopropyl-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate (CID 171063499) is methyl 6-chloro-5-cyclopropyl-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-cyclopropyl-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-5-cyclopropyl-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate is COC(=O)c1nc(Cl)c(C2CC2)nc1Nc1cn(CC(F)(F)F)nc1C.
What is the InChIKey of methyl 6-chloro-5-cyclopropyl-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
The InChIKey is ABAAQHWCORZEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N5O2/c1-7-9(5-24(23-7)6-15(17,18)19)20-13-11(14(25)26-2)21-12(16)10(22-13)8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H,20,22).
What are the key properties of methyl 6-chloro-5-cyclopropyl-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
methyl 6-chloro-5-cyclopropyl-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate has a molecular weight of 389.77 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-cyclopropyl-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 171063499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).