(E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid

C9H13N3O2 — CID 106105572

IUPAC(E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid
SMILESCn1ccc(CCN/C=C/C(=O)O)n1
InChIInChI=1S/C9H13N3O2/c1-12-7-4-8(11-12)2-5-10-6-3-9(13)14/h3-4,6-7,10H,2,5H2,1H3,(H,13,14)/b6-3+
InChIKeyZYQAPZHPRNBPLA-ZZXKWVIFSA-N
MW195.22 g/mol
LogP0.15
Rot. Bonds5

About (E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid

(E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid (PubChem CID 106105572) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is (E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid
PubChem CID106105572
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name(E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid
SMILESCn1ccc(CCN/C=C/C(=O)O)n1
InChIInChI=1S/C9H13N3O2/c1-12-7-4-8(11-12)2-5-10-6-3-9(13)14/h3-4,6-7,10H,2,5H2,1H3,(H,13,14)/b6-3+
InChIKeyZYQAPZHPRNBPLA-ZZXKWVIFSA-N
XLogP0.15
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-methylpyrazol-3-yl)ethylamino]acetic acid
CID 106104698
5-[2-(1-methylpyrazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 104630849
2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide
CID 106104407
2-hydroxy-2-methyl-3-[2-(1-methylpyrazol-3-yl)ethylamino]propanoic acid
CID 106104661
4-[2-(1-methylpyrazol-3-yl)ethylamino]pentanoic acid
CID 106104330
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 106106029
3-[2-(1-methylpyrazol-3-yl)ethylsulfamoyl]propanoic acid
CID 106104161
(E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid
CID 103239978
5-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]thiophene-2-carboxylic acid
CID 106106166
2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 114144062
(2S)-2-amino-N-[2-(1-methylpyrazol-3-yl)ethyl]-2-phenylacetamide
CID 106105015
2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid
CID 114144038

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid (CID 106105572) is (E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid is Cn1ccc(CCN/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid?
The InChIKey is ZYQAPZHPRNBPLA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-12-7-4-8(11-12)2-5-10-6-3-9(13)14/h3-4,6-7,10H,2,5H2,1H3,(H,13,14)/b6-3+.
What are the key properties of (E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid?
(E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-methylpyrazol-3-yl)ethylamino]prop-2-enoic acid is sourced from PubChem (CID 106105572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).