methyl 5-amino-4-cyanopyrazole-1-carboxylate

C6H6N4O2 — CID 4772908

IUPACmethyl 5-amino-4-cyanopyrazole-1-carboxylate
SMILESCOC(=O)n1ncc(C#N)c1N
InChIInChI=1S/C6H6N4O2/c1-12-6(11)10-5(8)4(2-7)3-9-10/h3H,8H2,1H3
InChIKeyBCAGGGNPYWRFJL-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.05
Rot. Bonds

About methyl 5-amino-4-cyanopyrazole-1-carboxylate

methyl 5-amino-4-cyanopyrazole-1-carboxylate (PubChem CID 4772908) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is methyl 5-amino-4-cyanopyrazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-cyanopyrazole-1-carboxylate
PubChem CID4772908
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Namemethyl 5-amino-4-cyanopyrazole-1-carboxylate
SMILESCOC(=O)n1ncc(C#N)c1N
InChIInChI=1S/C6H6N4O2/c1-12-6(11)10-5(8)4(2-7)3-9-10/h3H,8H2,1H3
InChIKeyBCAGGGNPYWRFJL-UHFFFAOYSA-N
XLogP-0.05
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-cyanopyrazole-1-carboxylate?
The IUPAC name of methyl 5-amino-4-cyanopyrazole-1-carboxylate (CID 4772908) is methyl 5-amino-4-cyanopyrazole-1-carboxylate.
What is the SMILES notation for methyl 5-amino-4-cyanopyrazole-1-carboxylate?
The canonical SMILES for methyl 5-amino-4-cyanopyrazole-1-carboxylate is COC(=O)n1ncc(C#N)c1N.
What is the InChIKey of methyl 5-amino-4-cyanopyrazole-1-carboxylate?
The InChIKey is BCAGGGNPYWRFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c1-12-6(11)10-5(8)4(2-7)3-9-10/h3H,8H2,1H3.
What are the key properties of methyl 5-amino-4-cyanopyrazole-1-carboxylate?
methyl 5-amino-4-cyanopyrazole-1-carboxylate has a molecular weight of 166.14 g/mol, XLogP of -0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-cyanopyrazole-1-carboxylate is sourced from PubChem (CID 4772908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).