2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid

C9H12N4O2 — CID 63756263

IUPAC2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid
SMILESCc1nn(C)c(N(C)CC(=O)O)c1C#N
InChIInChI=1S/C9H12N4O2/c1-6-7(4-10)9(13(3)11-6)12(2)5-8(14)15/h5H2,1-3H3,(H,14,15)
InChIKeyKMAMCZPFKNKZEN-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.12
Rot. Bonds3

About 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid

2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid (PubChem CID 63756263) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid
PubChem CID63756263
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid
SMILESCc1nn(C)c(N(C)CC(=O)O)c1C#N
InChIInChI=1S/C9H12N4O2/c1-6-7(4-10)9(13(3)11-6)12(2)5-8(14)15/h5H2,1-3H3,(H,14,15)
InChIKeyKMAMCZPFKNKZEN-UHFFFAOYSA-N
XLogP0.12
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid (CID 63756263) is 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid is Cc1nn(C)c(N(C)CC(=O)O)c1C#N.
What is the InChIKey of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid?
The InChIKey is KMAMCZPFKNKZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-6-7(4-10)9(13(3)11-6)12(2)5-8(14)15/h5H2,1-3H3,(H,14,15).
What are the key properties of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid?
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid has a molecular weight of 208.22 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid is sourced from PubChem (CID 63756263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).