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

C14H17N3O2 — CID 55127369

IUPAC4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C14H17N3O2/c18-14(19)7-4-9-15-11-12-8-10-17(16-12)13-5-2-1-3-6-13/h1-3,5-6,8,10,15H,4,7,9,11H2,(H,18,19)
InChIKeyUGATXZWSZYQGHY-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.83
Rot. Bonds7

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

4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid (PubChem CID 55127369) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
PubChem CID55127369
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C14H17N3O2/c18-14(19)7-4-9-15-11-12-8-10-17(16-12)13-5-2-1-3-6-13/h1-3,5-6,8,10,15H,4,7,9,11H2,(H,18,19)
InChIKeyUGATXZWSZYQGHY-UHFFFAOYSA-N
XLogP1.83
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.83
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

3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine
CID 62887084
3-cyclopentyl-N-[(1-phenylpyrazol-3-yl)methyl]propan-1-amine
CID 106008498
6-[(1-methylpyrazol-3-yl)methylamino]hexanoic acid
CID 82882592
N',N'-diethyl-N-[(1-phenylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 62887436
2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]prop-2-en-1-amine
CID 114615905
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 65264157
(2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 83194927
4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid
CID 122073188
4-[[(1-phenylpyrazol-3-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126263
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
CID 79790094
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(1-phenylpyrazol-3-yl)methyl]ethanamine
CID 63332874
N-[2-(1-phenylpyrazol-3-yl)ethyl]benzamide
CID 51105926

Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid (CID 55127369) is 4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid is O=C(O)CCCNCc1ccn(-c2ccccc2)n1.
What is the InChIKey of 4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid?
The InChIKey is UGATXZWSZYQGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c18-14(19)7-4-9-15-11-12-8-10-17(16-12)13-5-2-1-3-6-13/h1-3,5-6,8,10,15H,4,7,9,11H2,(H,18,19).
What are the key properties of 4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid?
4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid is sourced from PubChem (CID 55127369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).