4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid

C11H19N3O2 — CID 170356656

IUPAC4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid
SMILESCC(C)n1nccc1CNCCCC(=O)O
InChIInChI=1S/C11H19N3O2/c1-9(2)14-10(5-7-13-14)8-12-6-3-4-11(15)16/h5,7,9,12H,3-4,6,8H2,1-2H3,(H,15,16)
InChIKeyPPNIGZQMGNFLPQ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.42
Rot. Bonds7

About 4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid

4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid (PubChem CID 170356656) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid
PubChem CID170356656
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid
SMILESCC(C)n1nccc1CNCCCC(=O)O
InChIInChI=1S/C11H19N3O2/c1-9(2)14-10(5-7-13-14)8-12-6-3-4-11(15)16/h5,7,9,12H,3-4,6,8H2,1-2H3,(H,15,16)
InChIKeyPPNIGZQMGNFLPQ-UHFFFAOYSA-N
XLogP1.42
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride
CID 126967489
2-[(2-propan-2-ylpyrazol-3-yl)methylamino]ethanol
CID 122165994
3-morpholin-4-yl-N-[(2-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
CID 122166014
3-[(2-methylpyrazol-3-yl)methylamino]propanoic acid
CID 43663377
3-morpholin-4-yl-N-[(2-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine;dihydrochloride
CID 126967833
3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid
CID 122044316
N-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]methyl]-1-(2-propan-2-ylpyrazol-3-yl)methanamine
CID 124932333
4-[(2-methylpyrazol-3-yl)methylamino]butanamide
CID 60863582
1-(1-methylpyrrol-2-yl)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]methanamine;hydrochloride
CID 126965371
2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde
CID 83872578
N-methyl-3-(2-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 105439686
4-(pyrimidin-4-ylmethylamino)butanoic acid
CID 62747116

Frequently Asked Questions

What is the IUPAC name of 4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid (CID 170356656) is 4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid is CC(C)n1nccc1CNCCCC(=O)O.
What is the InChIKey of 4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid?
The InChIKey is PPNIGZQMGNFLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-9(2)14-10(5-7-13-14)8-12-6-3-4-11(15)16/h5,7,9,12H,3-4,6,8H2,1-2H3,(H,15,16).
What are the key properties of 4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid?
4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid is sourced from PubChem (CID 170356656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).