5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid

C6H6N4O2 — CID 82589854

IUPAC5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(C#N)c1N
InChIInChI=1S/C6H6N4O2/c1-10-5(8)3(2-7)4(9-10)6(11)12/h8H2,1H3,(H,11,12)
InChIKeyVWDYRRZPKAGYCJ-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.43
Rot. Bonds1

About 5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid

5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid (PubChem CID 82589854) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid
PubChem CID82589854
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(C#N)c1N
InChIInChI=1S/C6H6N4O2/c1-10-5(8)3(2-7)4(9-10)6(11)12/h8H2,1H3,(H,11,12)
InChIKeyVWDYRRZPKAGYCJ-UHFFFAOYSA-N
XLogP-0.43
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid (CID 82589854) is 5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c(C#N)c1N.
What is the InChIKey of 5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid?
The InChIKey is VWDYRRZPKAGYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c1-10-5(8)3(2-7)4(9-10)6(11)12/h8H2,1H3,(H,11,12).
What are the key properties of 5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid?
5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid has a molecular weight of 166.14 g/mol, XLogP of -0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82589854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).