2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid

C7H8N4O2 — CID 83856514

IUPAC2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid
SMILESCn1nc(CC(=O)O)c(C#N)c1N
InChIInChI=1S/C7H8N4O2/c1-11-7(9)4(3-8)5(10-11)2-6(12)13/h2,9H2,1H3,(H,12,13)
InChIKeySXMKDOPNQQBHEH-UHFFFAOYSA-N
MW180.17 g/mol
LogP-0.50
Rot. Bonds2

About 2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid

2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid (PubChem CID 83856514) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid
PubChem CID83856514
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid
SMILESCn1nc(CC(=O)O)c(C#N)c1N
InChIInChI=1S/C7H8N4O2/c1-11-7(9)4(3-8)5(10-11)2-6(12)13/h2,9H2,1H3,(H,12,13)
InChIKeySXMKDOPNQQBHEH-UHFFFAOYSA-N
XLogP-0.50
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid?
The IUPAC name of 2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid (CID 83856514) is 2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid?
The canonical SMILES for 2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid is Cn1nc(CC(=O)O)c(C#N)c1N.
What is the InChIKey of 2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid?
The InChIKey is SXMKDOPNQQBHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-11-7(9)4(3-8)5(10-11)2-6(12)13/h2,9H2,1H3,(H,12,13).
What are the key properties of 2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid?
2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid has a molecular weight of 180.17 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid is sourced from PubChem (CID 83856514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).