3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid

C16H21N3O2 — CID 114557914

IUPAC3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid
SMILESCCn1nccc1CN(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C16H21N3O2/c1-3-19-14(8-10-17-19)12-18(11-9-16(20)21)15-7-5-4-6-13(15)2/h4-8,10H,3,9,11-12H2,1-2H3,(H,20,21)
InChIKeyUPNMYMXUUSBZCI-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.69
Rot. Bonds7

About 3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid

3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid (PubChem CID 114557914) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid
PubChem CID114557914
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid
SMILESCCn1nccc1CN(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C16H21N3O2/c1-3-19-14(8-10-17-19)12-18(11-9-16(20)21)15-7-5-4-6-13(15)2/h4-8,10H,3,9,11-12H2,1-2H3,(H,20,21)
InChIKeyUPNMYMXUUSBZCI-UHFFFAOYSA-N
XLogP2.69
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-methyl-N-(1,2-oxazol-5-ylmethyl)anilino]propanoic acid
CID 60839934
3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid
CID 60840611
3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid
CID 65059465
3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
CID 60839076
3-[2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]anilino]propanoic acid
CID 114528708
2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid
CID 114557924
3-(2-methyl-N-pentan-3-ylanilino)propanoic acid
CID 65059233
3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid
CID 62625910
N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-4-phenylbutanamide
CID 35520918
3-(N-ethyl-2,3-dimethylanilino)propanoic acid
CID 82318760
3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid
CID 60838743
3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
CID 60840608

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid?
The IUPAC name of 3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid (CID 114557914) is 3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid is CCn1nccc1CN(CCC(=O)O)c1ccccc1C.
What is the InChIKey of 3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid?
The InChIKey is UPNMYMXUUSBZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-19-14(8-10-17-19)12-18(11-9-16(20)21)15-7-5-4-6-13(15)2/h4-8,10H,3,9,11-12H2,1-2H3,(H,20,21).
What are the key properties of 3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid?
3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid is sourced from PubChem (CID 114557914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).