(E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid

C10H15N3O2 — CID 103263443

IUPAC(E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCCCn1cccn1
InChIInChI=1S/C10H15N3O2/c14-10(15)4-1-5-11-6-2-8-13-9-3-7-12-13/h1,3-4,7,9,11H,2,5-6,8H2,(H,14,15)/b4-1+
InChIKeySKFQORSSZCRTAL-DAFODLJHSA-N
MW209.25 g/mol
LogP0.50
Rot. Bonds7

About (E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid

(E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid (PubChem CID 103263443) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is (E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid
PubChem CID103263443
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name(E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCCCn1cccn1
InChIInChI=1S/C10H15N3O2/c14-10(15)4-1-5-11-6-2-8-13-9-3-7-12-13/h1,3-4,7,9,11H,2,5-6,8H2,(H,14,15)/b4-1+
InChIKeySKFQORSSZCRTAL-DAFODLJHSA-N
XLogP0.50
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.50
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

(E)-4-pyrazol-1-ylbut-2-enoic acid
CID 60703809
3-(3-pyrazol-1-ylpropylamino)pyrazine-2-carboxylic acid
CID 113413256
4-[(3-pyrazol-1-ylpropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103263433
1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid
CID 103263440
(2R)-1-(3-pyrazol-1-ylpropylamino)propan-2-ol
CID 106932499
N-(2-phenylethyl)-3-pyrazol-1-ylpropan-1-amine
CID 112684820
4-(methylamino)-N-(3-pyrazol-1-ylpropyl)butanamide
CID 115738303
4-amino-N-(3-pyrazol-1-ylpropyl)butanamide;hydrochloride
CID 119281865
4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499734
9-pyrazol-1-ylnonanoic acid;hydrate
CID 67940849
4-pyrazol-1-ylbutan-1-ol
CID 43509832
3,3-dimethyl-N-(3-pyrazol-1-ylpropyl)butan-1-amine
CID 115612293

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid (CID 103263443) is (E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid is O=C(O)/C=C/CNCCCn1cccn1.
What is the InChIKey of (E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid?
The InChIKey is SKFQORSSZCRTAL-DAFODLJHSA-N. The full InChI is InChI=1S/C10H15N3O2/c14-10(15)4-1-5-11-6-2-8-13-9-3-7-12-13/h1,3-4,7,9,11H,2,5-6,8H2,(H,14,15)/b4-1+.
What are the key properties of (E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid?
(E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid has a molecular weight of 209.25 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-pyrazol-1-ylpropylamino)but-2-enoic acid is sourced from PubChem (CID 103263443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).