methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate

C16H22N6O2 — CID 142340133

IUPACmethyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cnn(C)c2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C16H22N6O2/c1-21-10-11(9-18-21)12-15(22-7-5-3-4-6-8-22)20-14(17)13(19-12)16(23)24-2/h9-10H,3-8H2,1-2H3,(H2,17,20)
InChIKeyRKCHDHBGPDWZQB-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.63
Rot. Bonds3

About methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate

methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate (PubChem CID 142340133) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate
PubChem CID142340133
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Namemethyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cnn(C)c2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C16H22N6O2/c1-21-10-11(9-18-21)12-15(22-7-5-3-4-6-8-22)20-14(17)13(19-12)16(23)24-2/h9-10H,3-8H2,1-2H3,(H2,17,20)
InChIKeyRKCHDHBGPDWZQB-UHFFFAOYSA-N
XLogP1.63
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate (CID 142340133) is methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate is COC(=O)c1nc(-c2cnn(C)c2)c(N2CCCCCC2)nc1N.
What is the InChIKey of methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate?
The InChIKey is RKCHDHBGPDWZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-21-10-11(9-18-21)12-15(22-7-5-3-4-6-8-22)20-14(17)13(19-12)16(23)24-2/h9-10H,3-8H2,1-2H3,(H2,17,20).
What are the key properties of methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate?
methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 142340133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).