(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid

C11H17N3O2 — CID 103262659

IUPAC(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid
SMILESCCc1nn(C)cc1CNC/C=C/C(=O)O
InChIInChI=1S/C11H17N3O2/c1-3-10-9(8-14(2)13-10)7-12-6-4-5-11(15)16/h4-5,8,12H,3,6-7H2,1-2H3,(H,15,16)/b5-4+
InChIKeyMFYSXPOWNNAFON-SNAWJCMRSA-N
MW223.28 g/mol
LogP0.71
Rot. Bonds6

About (E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid

(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid (PubChem CID 103262659) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is (E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid
PubChem CID103262659
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid
SMILESCCc1nn(C)cc1CNC/C=C/C(=O)O
InChIInChI=1S/C11H17N3O2/c1-3-10-9(8-14(2)13-10)7-12-6-4-5-11(15)16/h4-5,8,12H,3,6-7H2,1-2H3,(H,15,16)/b5-4+
InChIKeyMFYSXPOWNNAFON-SNAWJCMRSA-N
XLogP0.71
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 ≤ 50.71
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

tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107253311
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]formamide
CID 112672097
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,1-dimethylurea
CID 115887051
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-(4-methylphenyl)acetamide
CID 115989605
5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-5-oxopentanoic acid
CID 112668369
[1-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentyl]methanol
CID 112669129
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-(2-methylpropyl)acetamide
CID 112549530
ethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate
CID 112668881
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-hydroxy-2-methylpropanamide
CID 103430361
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-(3-methylphenyl)acetamide
CID 115989687
2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-methylphenol
CID 112550131
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylbutan-1-amine
CID 112549127

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid (CID 103262659) is (E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid is CCc1nn(C)cc1CNC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid?
The InChIKey is MFYSXPOWNNAFON-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-3-10-9(8-14(2)13-10)7-12-6-4-5-11(15)16/h4-5,8,12H,3,6-7H2,1-2H3,(H,15,16)/b5-4+.
What are the key properties of (E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid?
(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid has a molecular weight of 223.28 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103262659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).