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

C10H14N4O2 — CID 63756962

IUPAC4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid
SMILESCc1nn(C)c(NCCCC(=O)O)c1C#N
InChIInChI=1S/C10H14N4O2/c1-7-8(6-11)10(14(2)13-7)12-5-3-4-9(15)16/h12H,3-5H2,1-2H3,(H,15,16)
InChIKeyJTLCTPYEHMGLNR-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.88
Rot. Bonds5

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

4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid (PubChem CID 63756962) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid
PubChem CID63756962
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid
SMILESCc1nn(C)c(NCCCC(=O)O)c1C#N
InChIInChI=1S/C10H14N4O2/c1-7-8(6-11)10(14(2)13-7)12-5-3-4-9(15)16/h12H,3-5H2,1-2H3,(H,15,16)
InChIKeyJTLCTPYEHMGLNR-UHFFFAOYSA-N
XLogP0.88
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.88
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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Related Compounds

3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid
CID 63756960
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]acetic acid
CID 63758168
5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 106842244
3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-N-propylpropanamide
CID 55243652
5-(3-methoxypropylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757669
1,3-dimethyl-5-[2-(methylamino)ethylamino]pyrazole-4-carbonitrile
CID 63758903
5-[4-(dimethylamino)butylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63758377
1-[2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498571
1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile
CID 63758017
5-(ethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757322
5-[2-(dimethylamino)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63757321
2-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475011

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid?
The IUPAC name of 4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid (CID 63756962) is 4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid?
The canonical SMILES for 4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid is Cc1nn(C)c(NCCCC(=O)O)c1C#N.
What is the InChIKey of 4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid?
The InChIKey is JTLCTPYEHMGLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-7-8(6-11)10(14(2)13-7)12-5-3-4-9(15)16/h12H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid?
4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid has a molecular weight of 222.25 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 63756962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).