7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid

C13H20N4O2 — CID 63757139

IUPAC7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid
SMILESCc1nn(C)c(NCCCCCCC(=O)O)c1C#N
InChIInChI=1S/C13H20N4O2/c1-10-11(9-14)13(17(2)16-10)15-8-6-4-3-5-7-12(18)19/h15H,3-8H2,1-2H3,(H,18,19)
InChIKeyYTUSDGBTIULQHP-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.05
Rot. Bonds8

About 7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid

7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid (PubChem CID 63757139) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid
PubChem CID63757139
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid
SMILESCc1nn(C)c(NCCCCCCC(=O)O)c1C#N
InChIInChI=1S/C13H20N4O2/c1-10-11(9-14)13(17(2)16-10)15-8-6-4-3-5-7-12(18)19/h15H,3-8H2,1-2H3,(H,18,19)
InChIKeyYTUSDGBTIULQHP-UHFFFAOYSA-N
XLogP2.05
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid?
The IUPAC name of 7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid (CID 63757139) is 7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid is Cc1nn(C)c(NCCCCCCC(=O)O)c1C#N.
What is the InChIKey of 7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid?
The InChIKey is YTUSDGBTIULQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-10-11(9-14)13(17(2)16-10)15-8-6-4-3-5-7-12(18)19/h15H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid?
7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid has a molecular weight of 264.33 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid is sourced from PubChem (CID 63757139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).