2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid

C11H17N3O2 — CID 103258277

IUPAC2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid
SMILESCC(=CCNCCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H17N3O2/c1-9(11(15)16)3-5-12-6-4-10-7-13-14(2)8-10/h3,7-8,12H,4-6H2,1-2H3,(H,15,16)
InChIKeyXVRMJCXKJWBWMA-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.58
Rot. Bonds6

About 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid

2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid (PubChem CID 103258277) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid
PubChem CID103258277
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid
SMILESCC(=CCNCCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H17N3O2/c1-9(11(15)16)3-5-12-6-4-10-7-13-14(2)8-10/h3,7-8,12H,4-6H2,1-2H3,(H,15,16)
InChIKeyXVRMJCXKJWBWMA-UHFFFAOYSA-N
XLogP0.58
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.58
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'}

Analyze 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoate
CID 80689070
N-cyclopropyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]acetamide
CID 80688588
[1-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]cyclopentyl]methanol
CID 103001877
1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631405
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
CID 103004675
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-oxopentanamide
CID 80682207
N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 103015220
5-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pentanamide
CID 80683229
N,N-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanamide
CID 80689002
ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate
CID 80689143
6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine
CID 107844230

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid (CID 103258277) is 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid is CC(=CCNCCc1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid?
The InChIKey is XVRMJCXKJWBWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-9(11(15)16)3-5-12-6-4-10-7-13-14(2)8-10/h3,7-8,12H,4-6H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid?
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid has a molecular weight of 223.28 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103258277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).