2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid

C11H17N3O2 — CID 103252118

IUPAC2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid
SMILESCCC(=CCNCc1ccnn1C)C(=O)O
InChIInChI=1S/C11H17N3O2/c1-3-9(11(15)16)4-6-12-8-10-5-7-13-14(10)2/h4-5,7,12H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyISVCAVSCEJZXAX-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.93
Rot. Bonds6

About 2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid

2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid (PubChem CID 103252118) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid
PubChem CID103252118
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid
SMILESCCC(=CCNCc1ccnn1C)C(=O)O
InChIInChI=1S/C11H17N3O2/c1-3-9(11(15)16)4-6-12-8-10-5-7-13-14(10)2/h4-5,7,12H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyISVCAVSCEJZXAX-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
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-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]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

3-[(2-methylpyrazol-3-yl)methylamino]propanoic acid
CID 43663377
4-[(2-methylpyrazol-3-yl)methylamino]butanamide
CID 60863582
(E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid
CID 103252130
N,2,2-trimethyl-3-[(2-methylpyrazol-3-yl)methylamino]propanamide
CID 115749008
N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19292671
2-[(2-methylpyrazol-3-yl)methylamino]propanoic acid
CID 61499577
(Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid
CID 103250606
1-cyclopropyl-N-[(2-methylpyrazol-3-yl)methyl]methanamine
CID 43663124
2-[2-(2-butoxyethoxy)ethoxy]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 104562263
2-amino-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 63302579
5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one
CID 103458670
N',N'-diethyl-N-[(2-methylpyrazol-3-yl)methyl]propane-1,3-diamine
CID 43663207

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid (CID 103252118) is 2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid is CCC(=CCNCc1ccnn1C)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid?
The InChIKey is ISVCAVSCEJZXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-3-9(11(15)16)4-6-12-8-10-5-7-13-14(10)2/h4-5,7,12H,3,6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid?
2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid has a molecular weight of 223.28 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103252118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).