4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid

C13H15N3O2 — CID 117365098

IUPAC4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H15N3O2/c14-12(6-7-13(17)18)10-2-4-11(5-3-10)16-9-1-8-15-16/h1-5,8-9,12H,6-7,14H2,(H,17,18)
InChIKeyOBCVFIADQSKYOV-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.74
Rot. Bonds5

About 4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid

4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid (PubChem CID 117365098) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid
PubChem CID117365098
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H15N3O2/c14-12(6-7-13(17)18)10-2-4-11(5-3-10)16-9-1-8-15-16/h1-5,8-9,12H,6-7,14H2,(H,17,18)
InChIKeyOBCVFIADQSKYOV-UHFFFAOYSA-N
XLogP1.74
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid
CID 117367766
1-(4-pyrazol-1-ylphenyl)propan-1-amine
CID 103693301
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117
4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid
CID 117370535
4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid
CID 117444269
3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid
CID 64895291
(4R)-4-amino-4-(4-phenoxyphenyl)butanoic acid
CID 28744353
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
2-[1-[(4-pyrazol-1-ylphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116683944
3-amino-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 120501837
potassium 2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate
CID 67388986
ethyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171898140

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid (CID 117365098) is 4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid is NC(CCC(=O)O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of 4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid?
The InChIKey is OBCVFIADQSKYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-12(6-7-13(17)18)10-2-4-11(5-3-10)16-9-1-8-15-16/h1-5,8-9,12H,6-7,14H2,(H,17,18).
What are the key properties of 4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid?
4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid is sourced from PubChem (CID 117365098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).