tert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate

C17H25N5O4 — CID 145121416

IUPACtert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCOC(=O)c1cnn(C(=CN)C2=NC[C@H](C)N(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C17H25N5O4/c1-11-7-19-13(10-21(11)16(24)26-17(2,3)4)14(6-18)22-9-12(8-20-22)15(23)25-5/h6,8-9,11H,7,10,18H2,1-5H3/t11-/m0/s1
InChIKeySTVUKQKZPLKLOH-NSHDSACASA-N
MW363.42 g/mol
LogP1.51
Rot. Bonds3

About tert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 145121416) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is tert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID145121416
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Nametert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCOC(=O)c1cnn(C(=CN)C2=NC[C@H](C)N(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C17H25N5O4/c1-11-7-19-13(10-21(11)16(24)26-17(2,3)4)14(6-18)22-9-12(8-20-22)15(23)25-5/h6,8-9,11H,7,10,18H2,1-5H3/t11-/m0/s1
InChIKeySTVUKQKZPLKLOH-NSHDSACASA-N
XLogP1.51
TPSA112.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 145121416) is tert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate is COC(=O)c1cnn(C(=CN)C2=NC[C@H](C)N(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is STVUKQKZPLKLOH-NSHDSACASA-N. The full InChI is InChI=1S/C17H25N5O4/c1-11-7-19-13(10-21(11)16(24)26-17(2,3)4)14(6-18)22-9-12(8-20-22)15(23)25-5/h6,8-9,11H,7,10,18H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-[2-amino-1-(4-methoxycarbonylpyrazol-1-yl)ethenyl]-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 145121416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).