3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid

C16H21N3O2 — CID 65059755

IUPAC3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid
SMILESCCn1cc(C(C)N(CCC(=O)O)c2ccccc2)cn1
InChIInChI=1S/C16H21N3O2/c1-3-18-12-14(11-17-18)13(2)19(10-9-16(20)21)15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyWFAFYTMFHZQJGP-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.95
Rot. Bonds7

About 3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid

3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid (PubChem CID 65059755) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid
PubChem CID65059755
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid
SMILESCCn1cc(C(C)N(CCC(=O)O)c2ccccc2)cn1
InChIInChI=1S/C16H21N3O2/c1-3-18-12-14(11-17-18)13(2)19(10-9-16(20)21)15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyWFAFYTMFHZQJGP-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[N-[1-(1-methylpyrazol-4-yl)ethyl]anilino]butanoic acid
CID 65057076
2-[1-(1-ethylpyrazol-4-yl)ethyl-methylamino]acetic acid
CID 65056387
3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid
CID 82318339
4-chloro-4-(1-ethylpyrazol-4-yl)butanoic acid
CID 103571317
4-[1-(1-ethylpyrazol-4-yl)ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122016796
3-[(1-ethylpyrazole-4-carbonyl)-methylamino]propanoic acid
CID 115731312
3-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]anilino]propanoic acid
CID 65059373
2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid
CID 62128174
4-(1-ethylpyrazol-4-yl)-4-hydroxy-3-methylbutanoic acid
CID 103570340
3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid
CID 60840433
(2R)-2-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-phenylethanol
CID 103788757
2-amino-2-(1-ethylpyrazol-4-yl)acetic acid
CID 83873853

Frequently Asked Questions

What is the IUPAC name of 3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid?
The IUPAC name of 3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid (CID 65059755) is 3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid is CCn1cc(C(C)N(CCC(=O)O)c2ccccc2)cn1.
What is the InChIKey of 3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid?
The InChIKey is WFAFYTMFHZQJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-18-12-14(11-17-18)13(2)19(10-9-16(20)21)15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid?
3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid is sourced from PubChem (CID 65059755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).