4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid

C8H11N3O2 — CID 170483094

IUPAC4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid
SMILESCn1ncc(C=CCC(=O)O)c1N
InChIInChI=1S/C8H11N3O2/c1-11-8(9)6(5-10-11)3-2-4-7(12)13/h2-3,5H,4,9H2,1H3,(H,12,13)
InChIKeyWGMLKKVZGQVGHU-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.49
Rot. Bonds3

About 4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid

4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid (PubChem CID 170483094) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid
PubChem CID170483094
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid
SMILESCn1ncc(C=CCC(=O)O)c1N
InChIInChI=1S/C8H11N3O2/c1-11-8(9)6(5-10-11)3-2-4-7(12)13/h2-3,5H,4,9H2,1H3,(H,12,13)
InChIKeyWGMLKKVZGQVGHU-UHFFFAOYSA-N
XLogP0.49
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(5-amino-1-methylpyrazol-4-yl)but-3-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

tert-butyl N-[3-(5-amino-1-methylpyrazol-4-yl)prop-2-enyl]carbamate
CID 169466995
4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid
CID 170483355
4-(3-amino-4-pyridinyl)but-3-enoic acid
CID 170483035
(E)-4-(2-aminophenyl)but-3-enoic acid
CID 50852404
3-amino-4-(3-carboxyprop-1-enyl)benzoic acid
CID 170483977
4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid
CID 170483047
4-(4-amino-2,3-difluorophenyl)but-3-enoic acid
CID 170483621
S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804215
4-(6-amino-5-methoxycarbonyl-3-pyridinyl)but-3-enoic acid
CID 170484144
4-(2-amino-5-chlorophenyl)but-3-enoic acid
CID 91346863
4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid
CID 170483608
4-ethyl-1-methylpyrazol-5-amine
CID 22456644

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid?
The IUPAC name of 4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid (CID 170483094) is 4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid.
What is the SMILES notation for 4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid?
The canonical SMILES for 4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid is Cn1ncc(C=CCC(=O)O)c1N.
What is the InChIKey of 4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid?
The InChIKey is WGMLKKVZGQVGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-11-8(9)6(5-10-11)3-2-4-7(12)13/h2-3,5H,4,9H2,1H3,(H,12,13).
What are the key properties of 4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid?
4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid is sourced from PubChem (CID 170483094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).