methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate

C12H15N7O2 — CID 102809208

IUPACmethyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(NC2CNC2)nn(-c2cnccn2)c1N
InChIInChI=1S/C12H15N7O2/c1-21-12(20)9-10(13)19(8-6-14-2-3-16-8)18-11(9)17-7-4-15-5-7/h2-3,6-7,15H,4-5,13H2,1H3,(H,17,18)
InChIKeyPGDPYCOCJRHDRR-UHFFFAOYSA-N
MW289.30 g/mol
LogP-0.59
Rot. Bonds4

About methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate

methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate (PubChem CID 102809208) has the molecular formula C12H15N7O2 and a molecular weight of 289.30 g/mol. Its IUPAC name is methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate
PubChem CID102809208
Molecular FormulaC12H15N7O2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Namemethyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(NC2CNC2)nn(-c2cnccn2)c1N
InChIInChI=1S/C12H15N7O2/c1-21-12(20)9-10(13)19(8-6-14-2-3-16-8)18-11(9)17-7-4-15-5-7/h2-3,6-7,15H,4-5,13H2,1H3,(H,17,18)
InChIKeyPGDPYCOCJRHDRR-UHFFFAOYSA-N
XLogP-0.59
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate (CID 102809208) is methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate is COC(=O)c1c(NC2CNC2)nn(-c2cnccn2)c1N.
What is the InChIKey of methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate?
The InChIKey is PGDPYCOCJRHDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O2/c1-21-12(20)9-10(13)19(8-6-14-2-3-16-8)18-11(9)17-7-4-15-5-7/h2-3,6-7,15H,4-5,13H2,1H3,(H,17,18).
What are the key properties of methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate?
methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate has a molecular weight of 289.30 g/mol, XLogP of -0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-(azetidin-3-ylamino)-1-pyrazin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 102809208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).