4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid

C10H17N3O2 — CID 83088801

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid
SMILESCc1nn(C)cc1CNCCCC(=O)O
InChIInChI=1S/C10H17N3O2/c1-8-9(7-13(2)12-8)6-11-5-3-4-10(14)15/h7,11H,3-6H2,1-2H3,(H,14,15)
InChIKeyDXHLOBRSTQVNGN-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.68
Rot. Bonds6

About 4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid

4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid (PubChem CID 83088801) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid
PubChem CID83088801
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid
SMILESCc1nn(C)cc1CNCCCC(=O)O
InChIInChI=1S/C10H17N3O2/c1-8-9(7-13(2)12-8)6-11-5-3-4-10(14)15/h7,11H,3-6H2,1-2H3,(H,14,15)
InChIKeyDXHLOBRSTQVNGN-UHFFFAOYSA-N
XLogP0.68
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(1,3-dimethylpyrazol-4-yl)methylamino]pentanoic acid
CID 103263035
N'-[(1,3-dimethylpyrazol-4-yl)methyl]-N-ethylpropane-1,3-diamine
CID 102801492
ethyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanoate
CID 83089230
N-[(1,3-dimethylpyrazol-4-yl)methyl]decan-1-amine
CID 83089811
3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide
CID 112705218
4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 115991292
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 126964368
N-[(1,3-dimethylpyrazol-4-yl)methyl]hept-6-en-1-amine
CID 107007071
3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile
CID 83085525
5-[(1,3-dimethylpyrazole-4-carbonyl)amino]pentanoic acid
CID 103790923
ethyl 2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetate
CID 83088889
N-[(1,3-dimethylpyrazol-4-yl)methyl]pentanamide
CID 42352342

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid (CID 83088801) is 4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid is Cc1nn(C)cc1CNCCCC(=O)O.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid?
The InChIKey is DXHLOBRSTQVNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-8-9(7-13(2)12-8)6-11-5-3-4-10(14)15/h7,11H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid?
4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid has a molecular weight of 211.26 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid is sourced from PubChem (CID 83088801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).