3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid

C8H9N3O3 — CID 77043005

IUPAC3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid
SMILESCC=CC(=O)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C8H9N3O3/c1-2-3-7(12)9-6-4-5(8(13)14)10-11-6/h2-4H,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyDYWUPXRTSLYRCT-UHFFFAOYSA-N
MW195.18 g/mol
LogP0.62
Rot. Bonds3

About 3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid

3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid (PubChem CID 77043005) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is 3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid
PubChem CID77043005
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Name3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid
SMILESCC=CC(=O)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C8H9N3O3/c1-2-3-7(12)9-6-4-5(8(13)14)10-11-6/h2-4H,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyDYWUPXRTSLYRCT-UHFFFAOYSA-N
XLogP0.62
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic 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-[3-(3-methylphenyl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid
CID 78996490
3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid
CID 77043269
3-(2,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylic acid
CID 64528256
(E)-N-(6-oxo-1H-pyridazin-3-yl)but-2-enamide
CID 116786515
3-(but-3-enoylamino)-1H-pyrazole-5-carboxylic acid
CID 64527466
3-(diethylcarbamoylamino)-1H-pyrazole-5-carboxylic acid
CID 79153109
3-(2,2-dimethylbutanoylamino)-1H-pyrazole-5-carboxylic acid
CID 64527644
3-(methanesulfonamido)-1H-pyrazole-5-carboxylic acid
CID 64527301
6-(but-2-enoylamino)pyridine-3-carboxylic acid
CID 78969127
3-[(3,4-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64523704
3-[[4-(methoxymethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid
CID 64528247
3-[(5-methylthiophene-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64529037

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid (CID 77043005) is 3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid is CC=CC(=O)Nc1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid?
The InChIKey is DYWUPXRTSLYRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-2-3-7(12)9-6-4-5(8(13)14)10-11-6/h2-4H,1H3,(H,13,14)(H2,9,10,11,12).
What are the key properties of 3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid?
3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid has a molecular weight of 195.18 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 77043005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).