3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid

C16H21N3O2 — CID 122044316

IUPAC3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid
SMILESCC(C)n1nccc1CNc1cccc(CCC(=O)O)c1
InChIInChI=1S/C16H21N3O2/c1-12(2)19-15(8-9-18-19)11-17-14-5-3-4-13(10-14)6-7-16(20)21/h3-5,8-10,12,17H,6-7,11H2,1-2H3,(H,20,21)
InChIKeyHVCQKGMZRDCWOM-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.09
Rot. Bonds7

About 3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid

3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid (PubChem CID 122044316) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid
PubChem CID122044316
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid
SMILESCC(C)n1nccc1CNc1cccc(CCC(=O)O)c1
InChIInChI=1S/C16H21N3O2/c1-12(2)19-15(8-9-18-19)11-17-14-5-3-4-13(10-14)6-7-16(20)21/h3-5,8-10,12,17H,6-7,11H2,1-2H3,(H,20,21)
InChIKeyHVCQKGMZRDCWOM-UHFFFAOYSA-N
XLogP3.09
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid
CID 122044219
3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid
CID 122111322
4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid
CID 170356656
3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid
CID 122044243
3-[3-[(3-methyl-1,2-oxazol-4-yl)methylamino]phenyl]propanoic acid
CID 122044267
3-[3-(4-methylpentylamino)phenyl]propanoic acid
CID 122044389
3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044436
3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid
CID 122044428
3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid
CID 122044353
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid
CID 122044452
3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
CID 115339337

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid (CID 122044316) is 3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid is CC(C)n1nccc1CNc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid?
The InChIKey is HVCQKGMZRDCWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(2)19-15(8-9-18-19)11-17-14-5-3-4-13(10-14)6-7-16(20)21/h3-5,8-10,12,17H,6-7,11H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid?
3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 122044316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).